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OAKWOOD-ZINC02389066

 MMsINC code: MMs02543629
Type: Ionized
Formula: C25H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1ccccc1C
InChI:   InChI=1/C25H23NO4/c1-16-8-2-3-9-17(16)23(14-24(27)28)26-25(29)30-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/p-1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.454 g/mol  logS: -6.47267  SlogP: 3.81032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121015  Sterimol/B1: 2.99351  Sterimol/B2: 3.30166  Sterimol/B3: 6.92933
  Sterimol/B4: 7.86172  Sterimol/L: 16.4539 
 
 Surface and Volume Properties
  Accessible surface: 674.715  Positive charged surface: 356.783  Negative charged surface: 308.799  Volume: 390.625
  Hydrophobic surface: 561.176  Hydrophilic surface: 113.539
 
 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:


MMs02543628
OAKWOOD-ZINC02389066