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PUBCHEM-ZINC00416404

 MMsINC code: MMs02679434
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1c2CC(CCc2nc2c1cc(cc2)CC)C
InChI:   InChI=1/C17H19NO2/c1-3-11-5-7-15-13(9-11)16(17(19)20)12-8-10(2)4-6-14(12)18-15/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,19,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.53599  SlogP: 3.62011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453415  Sterimol/B1: 2.08315  Sterimol/B2: 3.91753  Sterimol/B3: 4.68874
  Sterimol/B4: 5.32419  Sterimol/L: 15.2895 
 
 Surface and Volume Properties
  Accessible surface: 510.896  Positive charged surface: 332.161  Negative charged surface: 172.248  Volume: 270.25
  Hydrophobic surface: 370.762  Hydrophilic surface: 140.134
 
 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


MMs02679435
PUBCHEM-ZINC00416404