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PUBCHEM-ZINC02038105

 MMsINC code: MMs02862421
Type: Ionized
Formula: C20H21F2N2O3-
SMILES:   FCCN(CCF)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C20H22F2N2O3/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18(20(26)27)23-19(25)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,23,25)(H,26,27)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.395 g/mol  logS: -4.19146  SlogP: 1.52297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14994  Sterimol/B1: 2.50469  Sterimol/B2: 3.96025  Sterimol/B3: 4.1277
  Sterimol/B4: 10.4145  Sterimol/L: 13.9911 
 
 Surface and Volume Properties
  Accessible surface: 626.746  Positive charged surface: 354.688  Negative charged surface: 272.058  Volume: 352.375
  Hydrophobic surface: 436.678  Hydrophilic surface: 190.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02862420
PUBCHEM-ZINC02038105