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NCID-ZINC06041790

 MMsINC code: MMs02519961
Type: Neutral
Formula: C18H24O5
SMILES:   OC12CCC3C4CCC(=O)C4(CCC3C1(O)C=CC(=O)C2O)C
InChI:   InChI=1/C18H24O5/c1-16-7-5-12-10(11(16)2-3-14(16)20)4-8-18(23)15(21)13(19)6-9-17(12,18)22/h6,9-12,15,21-23H,2-5,7-8H2,1H3/t10-,11-,12-,15-,16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.385 g/mol  logS: -1.82481  SlogP: 0.7538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190508  Sterimol/B1: 2.63085  Sterimol/B2: 3.46791  Sterimol/B3: 4.8731
  Sterimol/B4: 5.08375  Sterimol/L: 13.0242 
 
 Surface and Volume Properties
  Accessible surface: 483.796  Positive charged surface: 323.762  Negative charged surface: 160.034  Volume: 294.25
  Hydrophobic surface: 292.813  Hydrophilic surface: 190.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.