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OAKWOOD-ZINC04241068

 MMsINC code: MMs02548351
Type: Ionized
Formula: C21H24NO5-
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(=O)[O-]
InChI:   InChI=1/C21H25NO5/c1-21(2,3)27-20(25)22-18(13-19(23)24)16-9-11-17(12-10-16)26-14-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.425 g/mol  logS: -4.54595  SlogP: 3.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548409  Sterimol/B1: 2.5031  Sterimol/B2: 3.41836  Sterimol/B3: 4.0124
  Sterimol/B4: 9.86639  Sterimol/L: 18.631 
 
 Surface and Volume Properties
  Accessible surface: 678.474  Positive charged surface: 410.96  Negative charged surface: 267.514  Volume: 364.5
  Hydrophobic surface: 511.217  Hydrophilic surface: 167.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02548350
OAKWOOD-ZINC04241068