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NCID-ZINC04934397

 MMsINC code: MMs02417155
Type: Neutral
Formula: C25H25NO5
SMILES:   O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1
)C
InChI:   InChI=1/C25H25NO5/c1-25-13-12-20-19-9-7-18(31-24(28)15-2-5-17(6-3-15)26(29)30)14-16(19)4-8-21(20)22(25)10-11-23(25)27/h2-3,5-7,9,14,20-22H,4,8,10-13H2,1H3/t20-,21-,22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -7.37882  SlogP: 5.23917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453064  Sterimol/B1: 2.2695  Sterimol/B2: 2.47592  Sterimol/B3: 4.97913
  Sterimol/B4: 6.4149  Sterimol/L: 21.1943 
 
 Surface and Volume Properties
  Accessible surface: 664.674  Positive charged surface: 366.337  Negative charged surface: 298.336  Volume: 391.5
  Hydrophobic surface: 498.451  Hydrophilic surface: 166.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.