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PUBCHEM-ZINC01854214

 MMsINC code: MMs02827464
Type: Ionized
Formula: C23H28NO5+
SMILES:   o1c2c(cc(OCC(O)C[NH2+]C(C)C)cc2)c(C(OCC)=O)c1-c1ccccc1
InChI:   InChI=1/C23H27NO5/c1-4-27-23(26)21-19-12-18(28-14-17(25)13-24-15(2)3)10-11-20(19)29-22(21)16-8-6-5-7-9-16/h5-12,15,17,24-25H,4,13-14H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.479 g/mol  logS: -6.17914  SlogP: 2.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023517  Sterimol/B1: 2.54914  Sterimol/B2: 2.98819  Sterimol/B3: 3.62078
  Sterimol/B4: 9.62288  Sterimol/L: 22.2182 
 
 Surface and Volume Properties
  Accessible surface: 732.255  Positive charged surface: 500.83  Negative charged surface: 226.173  Volume: 397.25
  Hydrophobic surface: 584.676  Hydrophilic surface: 147.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02827463
PUBCHEM-ZINC01854214