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CHEMBRIDGE-ZINC02291125

 MMsINC code: MMs00706322
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)CC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C21H25NO5/c1-26-18-9-8-16(13-19(18)27-2)10-11-22-20(23)14-17(21(24)25)12-15-6-4-3-5-7-15/h3-9,13,17H,10-12,14H2,1-2H3,(H,22,23)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -3.15685  SlogP: 2.69604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520802  Sterimol/B1: 2.2196  Sterimol/B2: 2.27876  Sterimol/B3: 5.24229
  Sterimol/B4: 7.32341  Sterimol/L: 20.7422 
 
 Surface and Volume Properties
  Accessible surface: 675.56  Positive charged surface: 485.361  Negative charged surface: 190.199  Volume: 362.75
  Hydrophobic surface: 557.323  Hydrophilic surface: 118.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00706323
CHEMBRIDGE-ZINC02291125