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NCID-ZINC01683929

 MMsINC code: MMs02317453
Type: Neutral
Formula: C9H16O
SMILES:   O=C(C(C)C)C1CCCC1
InChI:   InChI=1/C9H16O/c1-7(2)9(10)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.67209  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166064  Sterimol/B1: 2.42731  Sterimol/B2: 2.74817  Sterimol/B3: 3.79586
  Sterimol/B4: 4.585  Sterimol/L: 10.5367 
 
 Surface and Volume Properties
  Accessible surface: 354.051  Positive charged surface: 257.81  Negative charged surface: 96.241  Volume: 163
  Hydrophobic surface: 293.589  Hydrophilic surface: 60.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.