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PUBCHEM-ZINC00399906

 MMsINC code: MMs02675317
Type: Neutral
Formula: C14H21NO4
SMILES:   O(C(=O)c1[nH]c(C)c(CCC(O)=O)c1C)C(C)(C)C
InChI:   InChI=1/C14H21NO4/c1-8-10(6-7-11(16)17)9(2)15-12(8)13(18)19-14(3,4)5/h15H,6-7H2,1-5H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.73103  SlogP: 2.60401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681365  Sterimol/B1: 1.969  Sterimol/B2: 2.77321  Sterimol/B3: 4.41163
  Sterimol/B4: 7.20436  Sterimol/L: 15.9614 
 
 Surface and Volume Properties
  Accessible surface: 517.102  Positive charged surface: 343.535  Negative charged surface: 173.567  Volume: 267.5
  Hydrophobic surface: 321.07  Hydrophilic surface: 196.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02675318
PUBCHEM-ZINC00399906