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NCID-ZINC01694320

 MMsINC code: MMs02325546
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)CCC)CCCCCO
InChI:   InChI=1/C9H18O3/c1-2-6-9(11)12-8-5-3-4-7-10/h10H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.85328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.12583  SlogP: 1.4923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0247187  Sterimol/B1: 2.37507  Sterimol/B2: 2.37595  Sterimol/B3: 2.42062
  Sterimol/B4: 3.50973  Sterimol/L: 16.7744 
 
 Surface and Volume Properties
  Accessible surface: 434.033  Positive charged surface: 342.279  Negative charged surface: 91.7545  Volume: 188.875
  Hydrophobic surface: 319.156  Hydrophilic surface: 114.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.