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BACHEM-ZINC02560900

 MMsINC code: MMs00484013
Type: Neutral
Formula: C21H21NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(C)=C)C(O)=O
InChI:   InChI=1/C21H21NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,1,11-12H2,2H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.11048  SlogP: 3.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897155  Sterimol/B1: 3.67445  Sterimol/B2: 3.79745  Sterimol/B3: 5.27354
  Sterimol/B4: 7.77144  Sterimol/L: 16.4447 
 
 Surface and Volume Properties
  Accessible surface: 627.458  Positive charged surface: 356.316  Negative charged surface: 261.422  Volume: 343.25
  Hydrophobic surface: 475.352  Hydrophilic surface: 152.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00484014
BACHEM-ZINC02560900