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PUBCHEM-ZINC03676858

 MMsINC code: MMs03039007
Type: Neutral
Formula: C14H21NO4
SMILES:   O(C)c1cc(C(N)C(O)=O)c(OC)cc1C(C)(C)C
InChI:   InChI=1/C14H21NO4/c1-14(2,3)9-7-10(18-4)8(6-11(9)19-5)12(15)13(16)17/h6-7,12H,15H2,1-5H3,(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -2.85253  SlogP: 2.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13227  Sterimol/B1: 3.57669  Sterimol/B2: 3.64427  Sterimol/B3: 3.93503
  Sterimol/B4: 7.57059  Sterimol/L: 11.7572 
 
 Surface and Volume Properties
  Accessible surface: 494.156  Positive charged surface: 372.207  Negative charged surface: 121.949  Volume: 263.25
  Hydrophobic surface: 306.712  Hydrophilic surface: 187.444
 
 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


MMs03039008
PUBCHEM-ZINC03676858