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NCID-ZINC06040533

 MMsINC code: MMs02518842
Type: Neutral
Formula: C21H30O5
SMILES:   O1COCC2=CCCCC12CCC1C2(O)CCC(C=O)C2(CCC1=O)C
InChI:   InChI=1/C21H30O5/c1-19-9-7-18(23)17(21(19,24)11-5-15(19)12-22)6-10-20-8-3-2-4-16(20)13-25-14-26-20/h4,12,15,17,24H,2-3,5-11,13-14H2,1H3/t15-,17+,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -2.13419  SlogP: 2.9454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145398  Sterimol/B1: 2.35794  Sterimol/B2: 4.67791  Sterimol/B3: 4.94928
  Sterimol/B4: 6.01393  Sterimol/L: 14.2931 
 
 Surface and Volume Properties
  Accessible surface: 554.174  Positive charged surface: 384.783  Negative charged surface: 169.391  Volume: 348
  Hydrophobic surface: 375.34  Hydrophilic surface: 178.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.