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FDA-ZINC00896873

 MMsINC code: MMs01725327
Type: Neutral
Formula: C11H15NO
SMILES:   O1CCNC(C)C1c1ccccc1
InChI:   InChI=1/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.74407  SlogP: 1.8315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166327  Sterimol/B1: 2.29918  Sterimol/B2: 2.39162  Sterimol/B3: 4.90813
  Sterimol/B4: 5.15746  Sterimol/L: 11.9584 
 
 Surface and Volume Properties
  Accessible surface: 377.935  Positive charged surface: 268.485  Negative charged surface: 109.45  Volume: 186.75
  Hydrophobic surface: 326.748  Hydrophilic surface: 51.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01725328
FDA-ZINC00896873