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CHEMBRIDGE-ZINC02291125

 MMsINC code: MMs00706323
Type: Ionized
Formula: C21H24NO5-
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)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.425 g/mol  logS: -3.4173  SlogP: 1.36134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467834  Sterimol/B1: 2.46271  Sterimol/B2: 3.89626  Sterimol/B3: 4.05649
  Sterimol/B4: 7.49445  Sterimol/L: 19.5127 
 
 Surface and Volume Properties
  Accessible surface: 680.707  Positive charged surface: 456.632  Negative charged surface: 224.074  Volume: 365.25
  Hydrophobic surface: 562.812  Hydrophilic surface: 117.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00706322
CHEMBRIDGE-ZINC02291125