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FDA-ZINC00896870

 MMsINC code: MMs01725325
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7477 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: 0.149886  Sterimol/B1: 2.04644  Sterimol/B2: 2.34222  Sterimol/B3: 4.04824
  Sterimol/B4: 5.85623  Sterimol/L: 11.9706 
 
 Surface and Volume Properties
  Accessible surface: 382.305  Positive charged surface: 273.037  Negative charged surface: 109.268  Volume: 189.125
  Hydrophobic surface: 334.079  Hydrophilic surface: 48.226
 
 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


MMs01725326
FDA-ZINC00896870