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NCID-ZINC01665972

 MMsINC code: MMs02302091
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(CCCCCC)C
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.920929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.57338  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512686  Sterimol/B1: 2.8045  Sterimol/B2: 3.06595  Sterimol/B3: 3.23945
  Sterimol/B4: 3.86156  Sterimol/L: 14.3597 
 
 Surface and Volume Properties
  Accessible surface: 401.52  Positive charged surface: 296.078  Negative charged surface: 105.443  Volume: 180
  Hydrophobic surface: 267.052  Hydrophilic surface: 134.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02302092
NCID-ZINC01665972