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NANOSIN-ZINC04661862

 MMsINC code: MMs02209226
Type: Neutral
Formula: C23H27NO5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CCC)CCC(OCc1ccccc1)=O
InChI:   InChI=1/C23H27NO5/c1-2-9-21(25)24-20(23(27)29-17-19-12-7-4-8-13-19)14-15-22(26)28-16-18-10-5-3-6-11-18/h3-8,10-13,20H,2,9,14-17H2,1H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -4.92329  SlogP: 4.0711  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0507954  Sterimol/B1: 2.08059  Sterimol/B2: 3.21446  Sterimol/B3: 3.82056
  Sterimol/B4: 12.8388  Sterimol/L: 19.5542 
 
 Surface and Volume Properties
  Accessible surface: 759.526  Positive charged surface: 484.072  Negative charged surface: 275.454  Volume: 393.875
  Hydrophobic surface: 630.309  Hydrophilic surface: 129.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.