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PUBCHEM-ZINC03759044

 MMsINC code: MMs03072770
Type: Neutral
Formula: C27H29NO3
SMILES:   O(CC)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C27H29NO3/c1-2-31-25-14-12-23(13-15-25)26(28-18-16-24(17-19-28)27(29)30)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-15,24,26H,2,16-19H2,1H3,(H,29,30)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.261 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: 0.143474  Sterimol/B1: 2.37348  Sterimol/B2: 3.32544  Sterimol/B3: 5.62772
  Sterimol/B4: 13.7533  Sterimol/L: 17.6522 
 
 Surface and Volume Properties
  Accessible surface: 721.447  Positive charged surface: 450.849  Negative charged surface: 259.637  Volume: 422.125
  Hydrophobic surface: 601.22  Hydrophilic surface: 120.227
 
 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.