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PUBCHEM-ZINC06418453

MMsINC code: MMs03719691

Type: Ionized
Formula: C25H24NO4-
SMILES:   O(CCn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)CC(OCC)C(=O)[O-]
InChI:   InChI=1/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/p-1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.47 g/mol  logS: -6.02136  SlogP: 3.83737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071851  Sterimol/B1: 2.615  Sterimol/B2: 3.03465  Sterimol/B3: 5.74135
  Sterimol/B4: 8.30389  Sterimol/L: 18.707 
 
 Surface and Volume Properties
  Accessible surface: 715.597  Positive charged surface: 408.44  Negative charged surface: 295.188  Volume: 400
  Hydrophobic surface: 607.89  Hydrophilic surface: 107.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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MMs03719690
PUBCHEM-ZINC06418453