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PUBCHEM-ZINC00194159

 MMsINC code: MMs02638187
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)C(Nc1cc(ccc1C)C)CC(=O)c1ccccc1
InChI:   InChI=1/C18H19NO3/c1-12-8-9-13(2)15(10-12)19-16(18(21)22)11-17(20)14-6-4-3-5-7-14/h3-10,16,19H,11H2,1-2H3,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -3.79274  SlogP: 3.44154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137604  Sterimol/B1: 2.4854  Sterimol/B2: 4.88922  Sterimol/B3: 5.71327
  Sterimol/B4: 6.41189  Sterimol/L: 15.8172 
 
 Surface and Volume Properties
  Accessible surface: 554.677  Positive charged surface: 318.635  Negative charged surface: 236.041  Volume: 295.75
  Hydrophobic surface: 446.729  Hydrophilic surface: 107.948
 
 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


MMs02638188
PUBCHEM-ZINC00194159