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NCID-ZINC05462503

 MMsINC code: MMs02464253
Type: Neutral
Formula: C14H19NO4
SMILES:   O1CC(O)C(O)C1c1[nH]c2CC(CC(=O)c2c1)(C)C
InChI:   InChI=1/C14H19NO4/c1-14(2)4-9-7(10(16)5-14)3-8(15-9)13-12(18)11(17)6-19-13/h3,11-13,15,17-18H,4-6H2,1-2H3/t11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -1.59681  SlogP: 1.05837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089615  Sterimol/B1: 2.76392  Sterimol/B2: 3.53279  Sterimol/B3: 3.93967
  Sterimol/B4: 5.41291  Sterimol/L: 15.0868 
 
 Surface and Volume Properties
  Accessible surface: 481.713  Positive charged surface: 351.519  Negative charged surface: 130.193  Volume: 250.5
  Hydrophobic surface: 279.635  Hydrophilic surface: 202.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.