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ASINEX-ZINC02563295

 MMsINC code: MMs00274836
Type: Neutral
Formula: C11H17NO
SMILES:   O(C)c1ccc(cc1)CCC(N)C
InChI:   InChI=1/C11H17NO/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9H,3-4,12H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.69063  SlogP: 1.97497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685439  Sterimol/B1: 2.13145  Sterimol/B2: 3.40936  Sterimol/B3: 3.98557
  Sterimol/B4: 4.2586  Sterimol/L: 14.4004 
 
 Surface and Volume Properties
  Accessible surface: 423.584  Positive charged surface: 311.992  Negative charged surface: 111.592  Volume: 199.25
  Hydrophobic surface: 339.404  Hydrophilic surface: 84.18
 
 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


MMs00274837
ASINEX-ZINC02563295