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ENAMINE-ZINC01718790

 MMsINC code: MMs01243613
Type: Neutral
Formula: C10H15NO
SMILES:   O(CCCCN)c1ccccc1
InChI:   InChI=1/C10H15NO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.53016  SlogP: 1.8043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207348  Sterimol/B1: 2.36217  Sterimol/B2: 2.4771  Sterimol/B3: 3.42812
  Sterimol/B4: 4.40169  Sterimol/L: 14.5353 
 
 Surface and Volume Properties
  Accessible surface: 411.765  Positive charged surface: 287.99  Negative charged surface: 123.775  Volume: 182
  Hydrophobic surface: 336.934  Hydrophilic surface: 74.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01243614
ENAMINE-ZINC01718790