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ENAMINE-ZINC03427423

 MMsINC code: MMs01435412
Type: Tautomer
Formula: C18H23NO3
SMILES:   O(CC(O)CNCC(O)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C18H23NO3/c1-14-7-5-6-10-18(14)22-13-16(20)11-19-12-17(21)15-8-3-2-4-9-15/h2-10,16-17,19-21H,11-13H2,1H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -2.72549  SlogP: 2.15342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392743  Sterimol/B1: 1.969  Sterimol/B2: 3.65749  Sterimol/B3: 3.69424
  Sterimol/B4: 6.83327  Sterimol/L: 19.3668 
 
 Surface and Volume Properties
  Accessible surface: 601.779  Positive charged surface: 381.327  Negative charged surface: 220.452  Volume: 310
  Hydrophobic surface: 503.632  Hydrophilic surface: 98.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01435411
ENAMINE-ZINC03427423