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PUBCHEM-ZINC05298594

 MMsINC code: MMs03235299
Type: Neutral
Formula: C9H16O3
SMILES:   O1C(=O)C(CC1CO)CCCC
InChI:   InChI=1/C9H16O3/c1-2-3-4-7-5-8(6-10)12-9(7)11/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.77613  SlogP: 1.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658443  Sterimol/B1: 2.95483  Sterimol/B2: 3.03579  Sterimol/B3: 3.39837
  Sterimol/B4: 4.05853  Sterimol/L: 13.6094 
 
 Surface and Volume Properties
  Accessible surface: 391.78  Positive charged surface: 283.632  Negative charged surface: 108.148  Volume: 176.25
  Hydrophobic surface: 259.129  Hydrophilic surface: 132.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.