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ENAMINE-ZINC04206134

 MMsINC code: MMs01533997
Type: Neutral
Formula: C13H13NO
SMILES:   Oc1ccc(cc1)C(N)c1ccccc1
InChI:   InChI=1/C13H13NO/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,13,15H,14H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.253 g/mol  logS: -2.45575  SlogP: 2.5358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205806  Sterimol/B1: 2.23426  Sterimol/B2: 3.58175  Sterimol/B3: 3.65543
  Sterimol/B4: 5.3777  Sterimol/L: 12.5647 
 
 Surface and Volume Properties
  Accessible surface: 415.568  Positive charged surface: 237.736  Negative charged surface: 177.831  Volume: 204.375
  Hydrophobic surface: 313.837  Hydrophilic surface: 101.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01533998
ENAMINE-ZINC04206134