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PUBCHEM-ZINC00386917

 MMsINC code: MMs02670495
Type: Neutral
Formula: C21H23NO3
SMILES:   O(C)c1cc(ccc1OC)C(=O)C1N(CC=CC1)Cc1ccccc1
InChI:   InChI=1/C21H23NO3/c1-24-19-12-11-17(14-20(19)25-2)21(23)18-10-6-7-13-22(18)15-16-8-4-3-5-9-16/h3-9,11-12,14,18H,10,13,15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -3.99292  SlogP: 3.9836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843837  Sterimol/B1: 2.39442  Sterimol/B2: 4.43507  Sterimol/B3: 5.35029
  Sterimol/B4: 6.94612  Sterimol/L: 17.2795 
 
 Surface and Volume Properties
  Accessible surface: 604.993  Positive charged surface: 424.555  Negative charged surface: 180.438  Volume: 340
  Hydrophobic surface: 531.697  Hydrophilic surface: 73.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02670496
PUBCHEM-ZINC00386917