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PUBCHEM-ZINC02009172

MMsINC code: MMs02848085

Type: Ionized
Formula: C16H20NO3+
SMILES:   O(C(=O)C(O)(C#C)c1ccccc1)C1CC[NH+](CC1)C
InChI:   InChI=1/C16H19NO3/c1-3-16(19,13-7-5-4-6-8-13)15(18)20-14-9-11-17(2)12-10-14/h1,4-8,14,19H,9-12H2,2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.34 g/mol  logS: -2.9086  SlogP: 0.039208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780729  Sterimol/B1: 3.0643  Sterimol/B2: 3.62072  Sterimol/B3: 3.88579
  Sterimol/B4: 6.85533  Sterimol/L: 15.8682 
 
 Surface and Volume Properties
  Accessible surface: 539.68  Positive charged surface: 362.345  Negative charged surface: 177.335  Volume: 280.875
  Hydrophobic surface: 439.692  Hydrophilic surface: 99.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs02848084
PUBCHEM-ZINC02009172