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PUBCHEM-ZINC04724916

 MMsINC code: MMs03163436
Type: Neutral
Formula: C15H15NO2
SMILES:   Oc1cc2c(cc1O)CCNC2c1ccccc1
InChI:   InChI=1/C15H15NO2/c17-13-8-11-6-7-16-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15-18H,6-7H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -2.35325  SlogP: 2.42837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173448  Sterimol/B1: 3.4071  Sterimol/B2: 4.32837  Sterimol/B3: 4.77188
  Sterimol/B4: 5.883  Sterimol/L: 11.9802 
 
 Surface and Volume Properties
  Accessible surface: 455.356  Positive charged surface: 290.509  Negative charged surface: 164.846  Volume: 235.875
  Hydrophobic surface: 340.581  Hydrophilic surface: 114.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03163437
PUBCHEM-ZINC04724916