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NCID-ZINC05608798

 MMsINC code: MMs02480400
Type: Ionized
Formula: C26H25N2O5-
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C26H26N2O5/c29-24(27-23(25(30)31)17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)28-26(32)33-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,27,29)(H,28,32)(H,30,31)/p-1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.495 g/mol  logS: -5.69543  SlogP: 2.26784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879323  Sterimol/B1: 2.30974  Sterimol/B2: 2.96933  Sterimol/B3: 4.35215
  Sterimol/B4: 12.6301  Sterimol/L: 17.2926 
 
 Surface and Volume Properties
  Accessible surface: 763.068  Positive charged surface: 421.778  Negative charged surface: 341.291  Volume: 435.5
  Hydrophobic surface: 621.134  Hydrophilic surface: 141.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02480399
NCID-ZINC05608798