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NCID-ZINC01630422

 MMsINC code: MMs02275641
Type: Ionized
Formula: C26H28NO4+
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)C[NH+](CC=C)CC=C)c2ccccc2)C1=O
InChI:   InChI=1/C26H27NO4/c1-4-15-27(16-5-2)17-21(18(3)28)23(19-11-7-6-8-12-19)24-25(29)20-13-9-10-14-22(20)31-26(24)30/h4-14,21,23,29H,1-2,15-17H2,3H3/p+1/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.513 g/mol  logS: -5.11975  SlogP: 3.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311211  Sterimol/B1: 2.90153  Sterimol/B2: 5.12457  Sterimol/B3: 5.19587
  Sterimol/B4: 10.1901  Sterimol/L: 13.6954 
 
 Surface and Volume Properties
  Accessible surface: 699.781  Positive charged surface: 417.094  Negative charged surface: 282.688  Volume: 425.625
  Hydrophobic surface: 526.41  Hydrophilic surface: 173.371
 
 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:


MMs02275640
NCID-ZINC01630422