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NCID-ZINC01579464

 MMsINC code: MMs02237262
Type: Neutral
Formula: C17H19NO4
SMILES:   O1c2c(C=CC1=O)c(OCCN(CC)CC)c1c(occ1)c2
InChI:   InChI=1/C17H19NO4/c1-3-18(4-2)8-10-21-17-12-5-6-16(19)22-15(12)11-14-13(17)7-9-20-14/h5-7,9,11H,3-4,8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -4.81902  SlogP: 3.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076933  Sterimol/B1: 2.32626  Sterimol/B2: 3.02321  Sterimol/B3: 4.8608
  Sterimol/B4: 8.61206  Sterimol/L: 13.9222 
 
 Surface and Volume Properties
  Accessible surface: 533.342  Positive charged surface: 328.518  Negative charged surface: 200.44  Volume: 292.75
  Hydrophobic surface: 408.875  Hydrophilic surface: 124.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02237263
NCID-ZINC01579464