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SIAL-ZINC04800611

 MMsINC code: MMs03925931
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N)C1CCCCC1C
InChI:   InChI=1/C8H15NO/c1-6-4-2-3-5-7(6)8(9)10/h6-7H,2-5H2,1H3,(H2,9,10)/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -2.23884  SlogP: 1.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387201  Sterimol/B1: 2.70897  Sterimol/B2: 3.17692  Sterimol/B3: 3.44186
  Sterimol/B4: 5.41843  Sterimol/L: 8.45678 
 
 Surface and Volume Properties
  Accessible surface: 321.771  Positive charged surface: 246.989  Negative charged surface: 74.7825  Volume: 152
  Hydrophobic surface: 221.036  Hydrophilic surface: 100.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.