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OAKWOOD-ZINC02391692

 MMsINC code: MMs02543692
Type: Neutral
Formula: C18H24N2O6
SMILES:   O(Cc1ccccc1)C(=O)N1CC(N(CC1)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C18H24N2O6/c1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.398 g/mol  logS: -2.77155  SlogP: 2.5955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614119  Sterimol/B1: 2.70338  Sterimol/B2: 4.11631  Sterimol/B3: 4.74737
  Sterimol/B4: 6.20782  Sterimol/L: 17.3081 
 
 Surface and Volume Properties
  Accessible surface: 646.038  Positive charged surface: 433.872  Negative charged surface: 212.166  Volume: 341
  Hydrophobic surface: 468.942  Hydrophilic surface: 177.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02543693
OAKWOOD-ZINC02391692