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PEPTECH-ZINC02576709

 MMsINC code: MMs02616843
Type: Ionized
Formula: C28H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1c2c(ccc1)cccc
2
InChI:   InChI=1/C28H23NO4/c30-27(31)16-26(24-15-7-9-18-8-1-2-10-19(18)24)29-28(32)33-17-25-22-13-5-3-11-20(22)21-12-4-6-14-23(21)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/p-1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.487 g/mol  logS: -7.87663  SlogP: 4.6551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121106  Sterimol/B1: 2.182  Sterimol/B2: 5.64722  Sterimol/B3: 5.70955
  Sterimol/B4: 7.67779  Sterimol/L: 18.0843 
 
 Surface and Volume Properties
  Accessible surface: 721.635  Positive charged surface: 366.961  Negative charged surface: 335.96  Volume: 422
  Hydrophobic surface: 594.53  Hydrophilic surface: 127.105
 
 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: 0
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Parent related molecule:


MMs02616842
PEPTECH-ZINC02576709