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PUBCHEM-ZINC03677161

 MMsINC code: MMs03039259
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1ccc(cc1C(N)(CC)C(O)=O)C(C)C
InChI:   InChI=1/C14H21NO3/c1-5-14(15,13(16)17)11-8-10(9(2)3)6-7-12(11)18-4/h6-9H,5,15H2,1-4H3,(H,16,17)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -3.12936  SlogP: 2.7787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155832  Sterimol/B1: 2.60996  Sterimol/B2: 3.05128  Sterimol/B3: 5.14416
  Sterimol/B4: 6.62087  Sterimol/L: 12.513 
 
 Surface and Volume Properties
  Accessible surface: 479.995  Positive charged surface: 347.206  Negative charged surface: 132.788  Volume: 254.875
  Hydrophobic surface: 311.154  Hydrophilic surface: 168.841
 
 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


MMs03039260
PUBCHEM-ZINC03677161