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OAKWOOD-ZINC02505725

 MMsINC code: MMs02543739
Type: Neutral
Formula: C19H29NO6
SMILES:   O(C(OCC)c1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(O)=O)CC
InChI:   InChI=1/C19H29NO6/c1-6-24-17(25-7-2)14-10-8-13(9-11-14)15(12-16(21)22)20-18(23)26-19(3,4)5/h8-11,15,17H,6-7,12H2,1-5H3,(H,20,23)(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.442 g/mol  logS: -3.26121  SlogP: 3.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549793  Sterimol/B1: 2.15832  Sterimol/B2: 2.55704  Sterimol/B3: 4.85845
  Sterimol/B4: 9.77667  Sterimol/L: 18.5417 
 
 Surface and Volume Properties
  Accessible surface: 683.08  Positive charged surface: 465.591  Negative charged surface: 217.489  Volume: 365.375
  Hydrophobic surface: 458.764  Hydrophilic surface: 224.316
 
 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


MMs02543740
OAKWOOD-ZINC02505725