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PUBCHEM-ZINC02009196

 MMsINC code: MMs02848114
Type: Neutral
Formula: C17H23NO3
SMILES:   O(C(=O)C(O)(C(C)=C)c1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C17H23NO3/c1-13(2)17(20,14-7-5-4-6-8-14)16(19)21-15-9-11-18(3)12-10-15/h4-8,15,20H,1,9-12H2,2-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.52752  SlogP: 2.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138368  Sterimol/B1: 2.69156  Sterimol/B2: 3.66958  Sterimol/B3: 4.88148
  Sterimol/B4: 6.51019  Sterimol/L: 15.4541 
 
 Surface and Volume Properties
  Accessible surface: 545.351  Positive charged surface: 388.364  Negative charged surface: 156.987  Volume: 296
  Hydrophobic surface: 468.096  Hydrophilic surface: 77.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02848115
PUBCHEM-ZINC02009196