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FDA-ZINC00009073

 MMsINC code: MMs01725002
Type: Neutral
Formula: C17H17NO2
SMILES:   Oc1c-2c(CC3N(CCc4c3c-2ccc4)C)ccc1O
InChI:   InChI=1/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -3.32655  SlogP: 2.94534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412266  Sterimol/B1: 2.15061  Sterimol/B2: 2.95132  Sterimol/B3: 3.13694
  Sterimol/B4: 8.45317  Sterimol/L: 12.9564 
 
 Surface and Volume Properties
  Accessible surface: 462.538  Positive charged surface: 317.165  Negative charged surface: 136.294  Volume: 260.25
  Hydrophobic surface: 380.569  Hydrophilic surface: 81.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01725003
FDA-ZINC00009073