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PUBCHEM-ZINC03936634

MMsINC code: MMs03084852

Type: Ionized
Formula: C20H23N2O5+
SMILES:   O(C(=O)c1ccc(O)cc1)C1CCC[NH2+]CC1NC(=O)c1ccc(O)cc1
InChI:   InChI=1/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -3.27811  SlogP: 0.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958022  Sterimol/B1: 2.45489  Sterimol/B2: 2.51667  Sterimol/B3: 4.32488
  Sterimol/B4: 11.3844  Sterimol/L: 14.8089 
 
 Surface and Volume Properties
  Accessible surface: 627.478  Positive charged surface: 410.835  Negative charged surface: 216.643  Volume: 351
  Hydrophobic surface: 424.794  Hydrophilic surface: 202.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs03084851
PUBCHEM-ZINC03936634