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AURORAFEINCHEMIE-ZINC04072731

 MMsINC code: MMs00466151
Type: Neutral
Formula: C10H15NO
SMILES:   O(CCN)c1ccc(cc1)CC
InChI:   InChI=1/C10H15NO/c1-2-9-3-5-10(6-4-9)12-8-7-11/h3-6H,2,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -2.11576  SlogP: 1.58647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510953  Sterimol/B1: 2.27038  Sterimol/B2: 3.13347  Sterimol/B3: 3.4825
  Sterimol/B4: 4.31569  Sterimol/L: 13.822 
 
 Surface and Volume Properties
  Accessible surface: 402.462  Positive charged surface: 292.931  Negative charged surface: 109.531  Volume: 182.5
  Hydrophobic surface: 309.358  Hydrophilic surface: 93.104
 
 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


MMs00466152
AURORAFEINCHEMIE-ZINC04072731