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AURORAFEINCHEMIE-ZINC06727248

 MMsINC code: MMs00479929
Type: Neutral
Formula: C25H21NO3
SMILES:   O(c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc(cc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C25H21NO3/c27-25(28)17-11-9-16(10-12-17)24-21-8-4-7-20(21)22-15-19(13-14-23(22)26-24)29-18-5-2-1-3-6-18/h1-7,9-15,20-21,24,26H,8H2,(H,27,28)/t20-,21+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -5.37269  SlogP: 6.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911923  Sterimol/B1: 3.81503  Sterimol/B2: 4.16271  Sterimol/B3: 5.07283
  Sterimol/B4: 5.43436  Sterimol/L: 18.7129 
 
 Surface and Volume Properties
  Accessible surface: 627.282  Positive charged surface: 383.861  Negative charged surface: 243.421  Volume: 366.25
  Hydrophobic surface: 492.157  Hydrophilic surface: 135.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00479930
AURORAFEINCHEMIE-ZINC06727248