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NCID-ZINC00391640

 MMsINC code: MMs02214771
Type: Neutral
Formula: C10H18O2
SMILES:   OC1CCCCCCCCC1=O
InChI:   InChI=1/C10H18O2/c11-9-7-5-3-1-2-4-6-8-10(9)12/h9,11H,1-8H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.4163  SlogP: 2.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316915  Sterimol/B1: 2.57397  Sterimol/B2: 2.81946  Sterimol/B3: 3.92332
  Sterimol/B4: 6.62399  Sterimol/L: 9.29949 
 
 Surface and Volume Properties
  Accessible surface: 349.936  Positive charged surface: 249.796  Negative charged surface: 100.14  Volume: 183.5
  Hydrophobic surface: 281.919  Hydrophilic surface: 68.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.