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FDA-ZINC00000609

 MMsINC code: MMs01724800
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)=54.3997 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: 0.143971  Sterimol/B1: 2.06527  Sterimol/B2: 2.43384  Sterimol/B3: 3.85394
  Sterimol/B4: 5.99664  Sterimol/L: 11.9647 
 
 Surface and Volume Properties
  Accessible surface: 386.799  Positive charged surface: 279.159  Negative charged surface: 107.64  Volume: 189.625
  Hydrophobic surface: 335.945  Hydrophilic surface: 50.854
 
 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


MMs01724801
FDA-ZINC00000609