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NCID-ZINC01577446

 MMsINC code: MMs02235667
Type: Neutral
Formula: C10H18O
SMILES:   O=C1CCC(CC1)C(CC)C
InChI:   InChI=1/C10H18O/c1-3-8(2)9-4-6-10(11)7-5-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.81421  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114423  Sterimol/B1: 2.72553  Sterimol/B2: 3.13171  Sterimol/B3: 3.23019
  Sterimol/B4: 4.6166  Sterimol/L: 11.4493 
 
 Surface and Volume Properties
  Accessible surface: 364.64  Positive charged surface: 255.409  Negative charged surface: 109.231  Volume: 175.125
  Hydrophobic surface: 278.592  Hydrophilic surface: 86.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.