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ENAMINE-ZINC02623498

 MMsINC code: MMs01256989
Type: Ionized
Formula: C22H23N2O6-
SMILES:   O(C)c1cc(ccc1OC)CCN1C(=O)C(Nc2ccc(cc2)CC(=O)[O-])CC1=O
InChI:   InChI=1/C22H24N2O6/c1-29-18-8-5-15(11-19(18)30-2)9-10-24-20(25)13-17(22(24)28)23-16-6-3-14(4-7-16)12-21(26)27/h3-8,11,17,23H,9-10,12-13H2,1-2H3,(H,26,27)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.434 g/mol  logS: -3.88744  SlogP: 0.77824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453656  Sterimol/B1: 2.79837  Sterimol/B2: 4.19015  Sterimol/B3: 5.02074
  Sterimol/B4: 7.26675  Sterimol/L: 19.2041 
 
 Surface and Volume Properties
  Accessible surface: 717.543  Positive charged surface: 462.617  Negative charged surface: 254.926  Volume: 387.25
  Hydrophobic surface: 538.42  Hydrophilic surface: 179.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01256988
ENAMINE-ZINC02623498