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NCID-ZINC05618738

 MMsINC code: MMs02481071
Type: Neutral
Formula: C13H24O4
SMILES:   O1CC(CO)C(C(O)CCCCC(C)C)C1=O
InChI:   InChI=1/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3/t10-,11+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -2.68036  SlogP: 1.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591209  Sterimol/B1: 2.24042  Sterimol/B2: 3.82051  Sterimol/B3: 4.24022
  Sterimol/B4: 5.10093  Sterimol/L: 15.3508 
 
 Surface and Volume Properties
  Accessible surface: 494.665  Positive charged surface: 372.825  Negative charged surface: 121.84  Volume: 251.25
  Hydrophobic surface: 327.934  Hydrophilic surface: 166.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.