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NCID-ZINC01757875

 MMsINC code: MMs02365626
Type: Neutral
Formula: C7H16O2
SMILES:   OC(CC(O)C)CCC
InChI:   InChI=1/C7H16O2/c1-3-4-7(9)5-6(2)8/h6-9H,3-5H2,1-2H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.75864  SlogP: 0.9183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105301  Sterimol/B1: 2.2703  Sterimol/B2: 3.02661  Sterimol/B3: 3.39012
  Sterimol/B4: 3.67392  Sterimol/L: 12.2309 
 
 Surface and Volume Properties
  Accessible surface: 350.579  Positive charged surface: 262.888  Negative charged surface: 87.6911  Volume: 150.5
  Hydrophobic surface: 228.164  Hydrophilic surface: 122.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.