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CHEMDIV-ZINC03663251

 MMsINC code: MMs00915963
Type: Neutral
Formula: C26H32O7
SMILES:   O(CC(OC)=O)c1ccc(cc1)C(C1C(=O)CC(CC1=O)(C)C)C=1C(=O)CC(CC=1O
)(C)C
InChI:   InChI=1/C26H32O7/c1-25(2)10-17(27)23(18(28)11-25)22(24-19(29)12-26(3,4)13-20(24)30)15-6-8-16(9-7-15)33-14-21(31)32-5/h6-9,22-23,29H,10-14H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.535 g/mol  logS: -4.98282  SlogP: 4.0976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957423  Sterimol/B1: 2.10203  Sterimol/B2: 3.58864  Sterimol/B3: 4.49702
  Sterimol/B4: 11.2861  Sterimol/L: 18.344 
 
 Surface and Volume Properties
  Accessible surface: 703.929  Positive charged surface: 462.302  Negative charged surface: 241.627  Volume: 432.625
  Hydrophobic surface: 505.814  Hydrophilic surface: 198.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00915964
CHEMDIV-ZINC03663251


MMs00915965
CHEMDIV-ZINC03663251