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CHEMBRIDGE-ZINC01017708

 MMsINC code: MMs00652123
Type: Neutral
Formula: C21H25NO4
SMILES:   O(CC)c1ccc(NC(=O)C(Cc2ccc(cc2)C)C(C(O)=O)C)cc1
InChI:   InChI=1/C21H25NO4/c1-4-26-18-11-9-17(10-12-18)22-20(23)19(15(3)21(24)25)13-16-7-5-14(2)6-8-16/h5-12,15,19H,4,13H2,1-3H3,(H,22,23)(H,24,25)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.10386  SlogP: 3.91179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590279  Sterimol/B1: 2.81428  Sterimol/B2: 3.74154  Sterimol/B3: 4.03428
  Sterimol/B4: 5.95559  Sterimol/L: 20.1028 
 
 Surface and Volume Properties
  Accessible surface: 643.213  Positive charged surface: 405.158  Negative charged surface: 238.055  Volume: 354.125
  Hydrophobic surface: 507.324  Hydrophilic surface: 135.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00652124
CHEMBRIDGE-ZINC01017708