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NCID-ZINC04744355

 MMsINC code: MMs02399932
Type: Neutral
Formula: C6H10O
SMILES:   OC1CCCC=C1
InChI:   InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.58584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.64157  SlogP: 1.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190538  Sterimol/B1: 2.56914  Sterimol/B2: 2.8197  Sterimol/B3: 3.21202
  Sterimol/B4: 4.90672  Sterimol/L: 8.43351 
 
 Surface and Volume Properties
  Accessible surface: 274.395  Positive charged surface: 199.081  Negative charged surface: 75.3144  Volume: 108.375
  Hydrophobic surface: 193.608  Hydrophilic surface: 80.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.