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NCID-ZINC05722084

 MMsINC code: MMs02489041
Type: Neutral
Formula: C19H20O5
SMILES:   O1C(CC2(C3=C4C(CCC3)C(OC4CC2C)=O)C1=O)c1ccoc1
InChI:   InChI=1/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,12,14-15H,2-4,7-8H2,1H3/t10-,12+,14-,15+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -4.3142  SlogP: 3.4114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155977  Sterimol/B1: 2.48655  Sterimol/B2: 3.46456  Sterimol/B3: 4.71523
  Sterimol/B4: 7.94479  Sterimol/L: 14.6781 
 
 Surface and Volume Properties
  Accessible surface: 510.912  Positive charged surface: 294.348  Negative charged surface: 216.564  Volume: 298.75
  Hydrophobic surface: 372.531  Hydrophilic surface: 138.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.