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ENAMINE-ZINC03252765

 MMsINC code: MMs01331699
Type: Neutral
Formula: C21H30O3
SMILES:   O(CC12CC(CC(C1)CC(C2)C)C)c1ccc(cc1OCC)C=O
InChI:   InChI=1/C21H30O3/c1-4-23-20-9-17(13-22)5-6-19(20)24-14-21-10-15(2)7-18(12-21)8-16(3)11-21/h5-6,9,13,15-16,18H,4,7-8,10-12,14H2,1-3H3/t15-,16-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -6.15394  SlogP: 5.1291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148576  Sterimol/B1: 2.17925  Sterimol/B2: 4.54103  Sterimol/B3: 4.83746
  Sterimol/B4: 8.93511  Sterimol/L: 15.157 
 
 Surface and Volume Properties
  Accessible surface: 611.933  Positive charged surface: 455.415  Negative charged surface: 156.519  Volume: 346.375
  Hydrophobic surface: 484.908  Hydrophilic surface: 127.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.