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CHEMBLOCK-ZINC04694430

 MMsINC code: MMs00570234
Type: Neutral
Formula: C28H29NO3
SMILES:   O(CCN1C(O)(c2c(cccc2)C1=O)c1ccccc1)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C28H29NO3/c30-27-25-13-7-8-14-26(25)28(31,23-11-5-2-6-12-23)29(27)19-20-32-24-17-15-22(16-18-24)21-9-3-1-4-10-21/h2,5-8,11-18,21,31H,1,3-4,9-10,19-20H2/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -7.96144  SlogP: 5.774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784391  Sterimol/B1: 2.18587  Sterimol/B2: 3.84554  Sterimol/B3: 4.67414
  Sterimol/B4: 9.38236  Sterimol/L: 19.4582 
 
 Surface and Volume Properties
  Accessible surface: 732.163  Positive charged surface: 463.954  Negative charged surface: 268.209  Volume: 429.5
  Hydrophobic surface: 681.272  Hydrophilic surface: 50.891
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.