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ACROSORGANICS-ZINC04218138

 MMsINC code: MMs00016746
Type: Ionized
Formula: C28H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc2c(cc1)cccc2)C(=O)[O-
]
InChI:   InChI=1/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/p-1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.487 g/mol  logS: -8.05618  SlogP: 4.03947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259552  Sterimol/B1: 2.36283  Sterimol/B2: 3.9292  Sterimol/B3: 6.40829
  Sterimol/B4: 10.0694  Sterimol/L: 15.9873 
 
 Surface and Volume Properties
  Accessible surface: 652.676  Positive charged surface: 344.984  Negative charged surface: 295.266  Volume: 420.875
  Hydrophobic surface: 528.075  Hydrophilic surface: 124.601
 
 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:


MMs00016745
ACROSORGANICS-ZINC04218138