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CHEMDIV-ZINC01517383

 MMsINC code: MMs00867305
Type: Ionized
Formula: C24H20NO4-
SMILES:   O(c1c2c(ccc1)cccc2)c1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1
InChI:   InChI=1/C24H21NO4/c26-23(20-9-3-4-10-21(20)24(27)28)25-17-12-14-18(15-13-17)29-22-11-5-7-16-6-1-2-8-19(16)22/h1-8,11-15,20-21H,9-10H2,(H,25,26)(H,27,28)/p-1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.427 g/mol  logS: -5.43531  SlogP: 3.9029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663887  Sterimol/B1: 2.34679  Sterimol/B2: 4.52116  Sterimol/B3: 4.66843
  Sterimol/B4: 6.43758  Sterimol/L: 19.2148 
 
 Surface and Volume Properties
  Accessible surface: 650.462  Positive charged surface: 362.494  Negative charged surface: 279.679  Volume: 369.75
  Hydrophobic surface: 527.264  Hydrophilic surface: 123.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00867304
CHEMDIV-ZINC01517383