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OTAVA-ZINC02887294

 MMsINC code: MMs02580511
Type: Ionized
Formula: C27H24NO3-
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(C(=O)[O-])c2ccccc2)/C=C1c1ccc(cc1)C(C
)C
InChI:   InChI=1/C27H25NO3/c1-17(2)19-10-12-20(13-11-19)25-16-23(22-15-18(3)9-14-24(22)31-25)28-26(27(29)30)21-7-5-4-6-8-21/h4-17,26H,1-3H3,(H,29,30)/p-1/b28-23+/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.493 g/mol  logS: -8.64573  SlogP: 4.92772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400775  Sterimol/B1: 2.8274  Sterimol/B2: 3.28659  Sterimol/B3: 4.42814
  Sterimol/B4: 11.2042  Sterimol/L: 18.4057 
 
 Surface and Volume Properties
  Accessible surface: 720.251  Positive charged surface: 410.479  Negative charged surface: 309.772  Volume: 413.375
  Hydrophobic surface: 612.429  Hydrophilic surface: 107.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02580510
OTAVA-ZINC02887294