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ACROSORGANICS-ZINC02570093

 MMsINC code: MMs00014639
Type: Neutral
Formula: C11H17NO
SMILES:   O(Cc1ccccc1)CC(N)CC
InChI:   InChI=1/C11H17NO/c1-2-11(12)9-13-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.72142  SlogP: 2.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818065  Sterimol/B1: 2.32481  Sterimol/B2: 3.56472  Sterimol/B3: 3.85081
  Sterimol/B4: 4.29293  Sterimol/L: 14.5104 
 
 Surface and Volume Properties
  Accessible surface: 436.331  Positive charged surface: 302.148  Negative charged surface: 134.183  Volume: 199.75
  Hydrophobic surface: 355.069  Hydrophilic surface: 81.262
 
 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


MMs00014640
ACROSORGANICS-ZINC02570093