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PUBCHEM-ZINC06760960

 MMsINC code: MMs03854225
Type: Neutral
Formula: C8H15NO
SMILES:   O=CC(N)C1CCCCC1
InChI:   InChI=1/C8H15NO/c9-8(6-10)7-4-2-1-3-5-7/h6-8H,1-5,9H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -1.48882  SlogP: 1.0929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159889  Sterimol/B1: 2.82196  Sterimol/B2: 3.05309  Sterimol/B3: 3.61575
  Sterimol/B4: 3.7015  Sterimol/L: 10.3434 
 
 Surface and Volume Properties
  Accessible surface: 327.195  Positive charged surface: 248.13  Negative charged surface: 79.065  Volume: 153.75
  Hydrophobic surface: 221.005  Hydrophilic surface: 106.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03854226
PUBCHEM-ZINC06760960