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ENAMINE-ZINC04218274

 MMsINC code: MMs01535190
Type: Neutral
Formula: C11H17NO
SMILES:   O(C(C)c1ccccc1)CCCN
InChI:   InChI=1/C11H17NO/c1-10(13-9-5-8-12)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,12H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.72142  SlogP: 2.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960008  Sterimol/B1: 2.15305  Sterimol/B2: 2.45721  Sterimol/B3: 4.43614
  Sterimol/B4: 5.83081  Sterimol/L: 14.0556 
 
 Surface and Volume Properties
  Accessible surface: 438.244  Positive charged surface: 309.061  Negative charged surface: 129.184  Volume: 198.375
  Hydrophobic surface: 348.497  Hydrophilic surface: 89.747
 
 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


MMs01535191
ENAMINE-ZINC04218274