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PUBCHEM-ZINC05757874

 MMsINC code: MMs03372814
Type: Ionized
Formula: C26H29NO4
SMILES:   O1c2c(cccc2)C([O-])=C(C(CC(=O)CC[NH+]2CCC(CC2)C)c2ccccc2)C1=
O
InChI:   InChI=1/C26H29NO4/c1-18-11-14-27(15-12-18)16-13-20(28)17-22(19-7-3-2-4-8-19)24-25(29)21-9-5-6-10-23(21)31-26(24)30/h2-10,18,22,29H,11-17H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -5.65711  SlogP: 3.1951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733871  Sterimol/B1: 3.6027  Sterimol/B2: 4.03364  Sterimol/B3: 5.14576
  Sterimol/B4: 7.71647  Sterimol/L: 21.03 
 
 Surface and Volume Properties
  Accessible surface: 731.634  Positive charged surface: 479.461  Negative charged surface: 252.173  Volume: 422.75
  Hydrophobic surface: 599.694  Hydrophilic surface: 131.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03372813
PUBCHEM-ZINC05757874