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COMGENEX-ZINC06765830

 MMsINC code: MMs01201350
Type: Neutral
Formula: C21H31NO5
SMILES:   O1C2C(OC1(C)C)CC(OCc1cc(ccc1)C)(CC2O)C(=O)NC(C)C
InChI:   InChI=1/C21H31NO5/c1-13(2)22-19(24)21(25-12-15-8-6-7-14(3)9-15)10-16(23)18-17(11-21)26-20(4,5)27-18/h6-9,13,16-18,23H,10-12H2,1-5H3,(H,22,24)/t16-,17-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.481 g/mol  logS: -4.29633  SlogP: 2.71622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218134  Sterimol/B1: 2.90684  Sterimol/B2: 4.22575  Sterimol/B3: 5.08615
  Sterimol/B4: 9.36371  Sterimol/L: 13.809 
 
 Surface and Volume Properties
  Accessible surface: 615.36  Positive charged surface: 406.082  Negative charged surface: 209.278  Volume: 376.125
  Hydrophobic surface: 457.62  Hydrophilic surface: 157.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.