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NCID-ZINC05353229

 MMsINC code: MMs02454568
Type: Neutral
Formula: C14H20O5
SMILES:   O1C(O)C2(C(C3OC(=O)C(C3CC2)C)C(C)C1=O)C
InChI:   InChI=1/C14H20O5/c1-6-8-4-5-14(3)9(10(8)18-11(6)15)7(2)12(16)19-13(14)17/h6-10,13,17H,4-5H2,1-3H3/t6-,7+,8-,9-,10-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.309 g/mol  logS: -1.53327  SlogP: 1.0917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211925  Sterimol/B1: 3.24074  Sterimol/B2: 3.85745  Sterimol/B3: 4.29017
  Sterimol/B4: 4.91419  Sterimol/L: 12.0071 
 
 Surface and Volume Properties
  Accessible surface: 440.929  Positive charged surface: 285.756  Negative charged surface: 155.172  Volume: 246.75
  Hydrophobic surface: 237.827  Hydrophilic surface: 203.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.