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PUBCHEM-ZINC03760515

 MMsINC code: MMs03073212
Type: Neutral
Formula: C27H29NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C27H29NO3/c1-2-31-25-10-6-9-24(19-25)26(28-17-15-23(16-18-28)27(29)30)22-13-11-21(12-14-22)20-7-4-3-5-8-20/h3-14,19,23,26H,2,15-18H2,1H3,(H,29,30)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -6.1329  SlogP: 5.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1113  Sterimol/B1: 2.15652  Sterimol/B2: 3.29759  Sterimol/B3: 5.23435
  Sterimol/B4: 14.1685  Sterimol/L: 17.0126 
 
 Surface and Volume Properties
  Accessible surface: 726.586  Positive charged surface: 452.428  Negative charged surface: 263.291  Volume: 421.125
  Hydrophobic surface: 603.67  Hydrophilic surface: 122.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.