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ASINEX-ZINC03067824

 MMsINC code: MMs00285282
Type: Neutral
Formula: C21H23NO3
SMILES:   OC(=O)CCCCCNC(=O)\C(=C\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C21H23NO3/c23-20(24)14-8-3-9-15-22-21(25)19(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,22,25)(H,23,24)/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -4.29739  SlogP: 3.9884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355789  Sterimol/B1: 2.94665  Sterimol/B2: 4.24118  Sterimol/B3: 4.47268
  Sterimol/B4: 5.81909  Sterimol/L: 20.3752 
 
 Surface and Volume Properties
  Accessible surface: 638.727  Positive charged surface: 409.02  Negative charged surface: 229.707  Volume: 340.875
  Hydrophobic surface: 502.767  Hydrophilic surface: 135.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00285283
ASINEX-ZINC03067824