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PUBCHEM-ZINC03651465

 MMsINC code: MMs03034144
Type: Neutral
Formula: C17H25NO4
SMILES:   OC(C(N)Cc1ccccc1)C(=O)CC(CC(C)C)C(O)=O
InChI:   InChI=1/C17H25NO4/c1-11(2)8-13(17(21)22)10-15(19)16(20)14(18)9-12-6-4-3-5-7-12/h3-7,11,13-14,16,20H,8-10,18H2,1-2H3,(H,21,22)/t13-,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.39 g/mol  logS: -2.74719  SlogP: 1.62337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877268  Sterimol/B1: 3.45312  Sterimol/B2: 4.15686  Sterimol/B3: 4.53534
  Sterimol/B4: 5.22669  Sterimol/L: 16.3894 
 
 Surface and Volume Properties
  Accessible surface: 565.948  Positive charged surface: 362.437  Negative charged surface: 203.511  Volume: 310
  Hydrophobic surface: 383.408  Hydrophilic surface: 182.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.