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NCID-ZINC01630573

 MMsINC code: MMs02275780
Type: Ionized
Formula: C25H30NO4+
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)C[NH+](CCCC)C)c2ccccc2)C1=O
InChI:   InChI=1/C25H29NO4/c1-4-5-15-26(3)16-20(17(2)27)22(18-11-7-6-8-12-18)23-24(28)19-13-9-10-14-21(19)30-25(23)29/h6-14,20,22,28H,4-5,15-16H2,1-3H3/p+1/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.518 g/mol  logS: -5.17149  SlogP: 3.1785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104198  Sterimol/B1: 3.71319  Sterimol/B2: 4.19745  Sterimol/B3: 4.54629
  Sterimol/B4: 8.57586  Sterimol/L: 19.6274 
 
 Surface and Volume Properties
  Accessible surface: 695.26  Positive charged surface: 454.505  Negative charged surface: 240.755  Volume: 419
  Hydrophobic surface: 567.603  Hydrophilic surface: 127.657
 
 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:


MMs02275779
NCID-ZINC01630573