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OTAVA-ZINC01782188

 MMsINC code: MMs02562456
Type: Neutral
Formula: C31H28N2O4
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C)c1cc
ccc1
InChI:   InChI=1/C31H28N2O4/c1-19(2)18-25(33-30(36)23-14-8-9-15-24(23)31(33)37)29(35)32-28(21-11-4-3-5-12-21)27-22-13-7-6-10-20(22)16-17-26(27)34/h3-17,19,25,28,34H,18H2,1-2H3,(H,32,35)/t25-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.575 g/mol  logS: -8.71845  SlogP: 5.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234623  Sterimol/B1: 2.08105  Sterimol/B2: 4.64941  Sterimol/B3: 6.83424
  Sterimol/B4: 9.4214  Sterimol/L: 17.5806 
 
 Surface and Volume Properties
  Accessible surface: 774.719  Positive charged surface: 419.968  Negative charged surface: 343.815  Volume: 474.875
  Hydrophobic surface: 636.735  Hydrophilic surface: 137.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.