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IBS-ZINC03882877

 MMsINC code: MMs01871996
Type: Neutral
Formula: C14H18N2O3
SMILES:   O(C)c1cc2[nH]c(C(OC)=O)c(c2cc1)CN(C)C
InChI:   InChI=1/C14H18N2O3/c1-16(2)8-11-10-6-5-9(18-3)7-12(10)15-13(11)14(17)19-4/h5-7,15H,8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.13126  SlogP: 2.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482689  Sterimol/B1: 2.13731  Sterimol/B2: 3.04775  Sterimol/B3: 3.35959
  Sterimol/B4: 8.54967  Sterimol/L: 14.6628 
 
 Surface and Volume Properties
  Accessible surface: 496.938  Positive charged surface: 405.954  Negative charged surface: 88.072  Volume: 256.75
  Hydrophobic surface: 422.096  Hydrophilic surface: 74.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01871997
IBS-ZINC03882877