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PUBCHEM-ZINC03748246

 MMsINC code: MMs03068755
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1-c1n[nH]c(c1)C(O)=O)C(CC)C
InChI:   InChI=1/C21H22N2O3/c1-3-14(2)16-9-10-20(26-13-15-7-5-4-6-8-15)17(11-16)18-12-19(21(24)25)23-22-18/h4-12,14H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.1197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -6.17628  SlogP: 5.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06726  Sterimol/B1: 2.76827  Sterimol/B2: 3.41416  Sterimol/B3: 4.85939
  Sterimol/B4: 9.18012  Sterimol/L: 17.0878 
 
 Surface and Volume Properties
  Accessible surface: 643.453  Positive charged surface: 398.435  Negative charged surface: 245.018  Volume: 347.5
  Hydrophobic surface: 439.314  Hydrophilic surface: 204.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068756
PUBCHEM-ZINC03748246