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BACHEM-ZINC02560350

 MMsINC code: MMs00483807
Type: Neutral
Formula: C15H21NO4
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C15H21NO4/c1-10(17)16-13(14(18)19)9-11-5-7-12(8-6-11)20-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,16,17)(H,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.62769  SlogP: 1.99567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955816  Sterimol/B1: 2.08871  Sterimol/B2: 3.33181  Sterimol/B3: 4.09737
  Sterimol/B4: 7.53786  Sterimol/L: 14.6685 
 
 Surface and Volume Properties
  Accessible surface: 529.957  Positive charged surface: 327.216  Negative charged surface: 202.742  Volume: 273.25
  Hydrophobic surface: 342.832  Hydrophilic surface: 187.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00483808
BACHEM-ZINC02560350