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ENAMINE-ZINC06047302

 MMsINC code: MMs01650517
Type: Neutral
Formula: C21H30O6
SMILES:   O(C(=O)COC(=O)c1ccc(OC)cc1OC)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C21H30O6/c1-13(2)16-8-6-14(3)10-19(16)27-20(22)12-26-21(23)17-9-7-15(24-4)11-18(17)25-5/h7,9,11,13-14,16,19H,6,8,10,12H2,1-5H3/t14-,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.465 g/mol  logS: -5.49411  SlogP: 3.8646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117603  Sterimol/B1: 2.02737  Sterimol/B2: 4.27698  Sterimol/B3: 6.30796
  Sterimol/B4: 9.02555  Sterimol/L: 17.8636 
 
 Surface and Volume Properties
  Accessible surface: 680.439  Positive charged surface: 513.104  Negative charged surface: 167.335  Volume: 375.625
  Hydrophobic surface: 551.019  Hydrophilic surface: 129.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.