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OAKWOOD-ZINC04265355

 MMsINC code: MMs02550526
Type: Ionized
Formula: C29H30NO6-
SMILES:   O(C(OCC)c1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-
])CC
InChI:   InChI=1/C29H31NO6/c1-3-34-28(35-4-2)20-15-13-19(14-16-20)26(17-27(31)32)30-29(33)36-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25-26,28H,3-4,17-18H2,1-2H3,(H,30,33)(H,31,32)/p-1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.56 g/mol  logS: -6.79274  SlogP: 4.669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335838  Sterimol/B1: 2.41473  Sterimol/B2: 2.75273  Sterimol/B3: 5.48096
  Sterimol/B4: 10.6687  Sterimol/L: 23.0394 
 
 Surface and Volume Properties
  Accessible surface: 859.243  Positive charged surface: 518  Negative charged surface: 331.484  Volume: 475
  Hydrophobic surface: 675.293  Hydrophilic surface: 183.95
 
 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: 0
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Parent related molecule:


MMs02550525
OAKWOOD-ZINC04265355