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MDPI-ZINC01719198

 MMsINC code: MMs02176042
Type: Neutral
Formula: C14H17NO3
SMILES:   O(C)c1ccc2c(CN3C(CC(=O)CC3)C2)c1O
InChI:   InChI=1/C14H17NO3/c1-18-13-3-2-9-6-10-7-11(16)4-5-15(10)8-12(9)14(13)17/h2-3,10,17H,4-8H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -1.37266  SlogP: 1.75677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380129  Sterimol/B1: 2.99499  Sterimol/B2: 3.05976  Sterimol/B3: 4.09329
  Sterimol/B4: 4.36595  Sterimol/L: 14.8965 
 
 Surface and Volume Properties
  Accessible surface: 457.911  Positive charged surface: 336.348  Negative charged surface: 121.562  Volume: 238.125
  Hydrophobic surface: 355.868  Hydrophilic surface: 102.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02176043
MDPI-ZINC01719198