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NCID-ZINC01683932

 MMsINC code: MMs02317455
Type: Neutral
Formula: C10H18O
SMILES:   O=C(C(CC)C)C1CCCC1
InChI:   InChI=1/C10H18O/c1-3-8(2)10(11)9-6-4-5-7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.18731  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111731  Sterimol/B1: 2.48491  Sterimol/B2: 3.01258  Sterimol/B3: 3.51817
  Sterimol/B4: 4.40246  Sterimol/L: 11.7413 
 
 Surface and Volume Properties
  Accessible surface: 378.18  Positive charged surface: 278.328  Negative charged surface: 99.8523  Volume: 180.875
  Hydrophobic surface: 317.342  Hydrophilic surface: 60.838
 
 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.