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NCID-ZINC01630410

 MMsINC code: MMs02275627
Type: Ionized
Formula: C28H36NO4+
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)C[NH+](CCCC)CCCC)c2ccccc2)C1=O
InChI:   InChI=1/C28H35NO4/c1-4-6-17-29(18-7-5-2)19-23(20(3)30)25(21-13-9-8-10-14-21)26-27(31)22-15-11-12-16-24(22)33-28(26)32/h8-16,23,25,31H,4-7,17-19H2,1-3H3/p+1/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.599 g/mol  logS: -6.21569  SlogP: 4.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180239  Sterimol/B1: 2.40531  Sterimol/B2: 3.3911  Sterimol/B3: 7.24749
  Sterimol/B4: 10.3587  Sterimol/L: 17.1714 
 
 Surface and Volume Properties
  Accessible surface: 749.583  Positive charged surface: 492.553  Negative charged surface: 257.03  Volume: 472.25
  Hydrophobic surface: 609.149  Hydrophilic surface: 140.434
 
 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: 0
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Parent related molecule:


MMs02275626
NCID-ZINC01630410