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ACROSORGANICS-ZINC04262145

 MMsINC code: MMs00017274
Type: Ionized
Formula: C24H20NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.427 g/mol  logS: -6.1783  SlogP: 2.88627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152709  Sterimol/B1: 2.96817  Sterimol/B2: 3.06621  Sterimol/B3: 6.23064
  Sterimol/B4: 7.39887  Sterimol/L: 16.1409 
 
 Surface and Volume Properties
  Accessible surface: 615.951  Positive charged surface: 325.102  Negative charged surface: 280.932  Volume: 374.25
  Hydrophobic surface: 492.529  Hydrophilic surface: 123.422
 
 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:


MMs00017273
ACROSORGANICS-ZINC04262145