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PUBCHEM-ZINC00397502

 MMsINC code: MMs02674149
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(C)C)C1CCCCC1O
InChI:   InChI=1/C9H18O2/c1-7(2)11-9-6-4-3-5-8(9)10/h7-10H,3-6H2,1-2H3/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.14098  SlogP: 1.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121281  Sterimol/B1: 2.59243  Sterimol/B2: 3.10088  Sterimol/B3: 3.28682
  Sterimol/B4: 4.9799  Sterimol/L: 11.2 
 
 Surface and Volume Properties
  Accessible surface: 374.425  Positive charged surface: 287.838  Negative charged surface: 86.5875  Volume: 175.375
  Hydrophobic surface: 288.615  Hydrophilic surface: 85.81
 
 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.