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NCID-ZINC05553190

 MMsINC code: MMs02474795
Type: Neutral
Formula: C21H28O7
SMILES:   o1cc(cc1)C(=O)CC1C(C)C(=O)CC2C1(CC(OC(=O)C)C(O)C2CO)C
InChI:   InChI=1/C21H28O7/c1-11-15(6-18(25)13-4-5-27-10-13)21(3)8-19(28-12(2)23)20(26)14(9-22)16(21)7-17(11)24/h4-5,10-11,14-16,19-20,22,26H,6-9H2,1-3H3/t11-,14+,15-,16+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.448 g/mol  logS: -2.79776  SlogP: 2.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263442  Sterimol/B1: 2.34494  Sterimol/B2: 3.05413  Sterimol/B3: 6.55531
  Sterimol/B4: 7.15574  Sterimol/L: 14.8497 
 
 Surface and Volume Properties
  Accessible surface: 564.278  Positive charged surface: 346.76  Negative charged surface: 217.518  Volume: 363.375
  Hydrophobic surface: 387.51  Hydrophilic surface: 176.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.