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NCID-ZINC01630546

 MMsINC code: MMs02275754
Type: Ionized
Formula: C28H36NO4+
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)C[NH+](CC(C)C)CC(C)C)c2ccccc2)
C1=O
InChI:   InChI=1/C28H35NO4/c1-18(2)15-29(16-19(3)4)17-23(20(5)30)25(21-11-7-6-8-12-21)26-27(31)22-13-9-10-14-24(22)33-28(26)32/h6-14,18-19,23,25,31H,15-17H2,1-5H3/p+1/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.599 g/mol  logS: -5.58879  SlogP: 4.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180174  Sterimol/B1: 4.7774  Sterimol/B2: 5.07472  Sterimol/B3: 5.31546
  Sterimol/B4: 8.05405  Sterimol/L: 17.1246 
 
 Surface and Volume Properties
  Accessible surface: 736.941  Positive charged surface: 461.182  Negative charged surface: 275.759  Volume: 470
  Hydrophobic surface: 582.541  Hydrophilic surface: 154.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02275753
NCID-ZINC01630546