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NANOSIN-ZINC04258298

 MMsINC code: MMs02205813
Type: Neutral
Formula: C25H27NO4
SMILES:   O(CC(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C25H27NO4/c27-23(26-22-4-2-1-3-21(22)24(28)29)15-30-20-7-5-19(6-8-20)25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18H,9-15H2,(H,26,27)(H,28,29)/t16-,17+,18-,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -8.20587  SlogP: 4.8701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305263  Sterimol/B1: 3.45336  Sterimol/B2: 3.79715  Sterimol/B3: 4.04021
  Sterimol/B4: 6.25639  Sterimol/L: 20.6333 
 
 Surface and Volume Properties
  Accessible surface: 670.438  Positive charged surface: 449.958  Negative charged surface: 220.481  Volume: 389.375
  Hydrophobic surface: 540.227  Hydrophilic surface: 130.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02205814
NANOSIN-ZINC04258298