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IBS-ZINC04785180

 MMsINC code: MMs01892924
Type: Neutral
Formula: C27H31NO3
SMILES:   O1CCC(CC1(C)C)(CCN(C(=O)c1occc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO3/c1-26(2)21-27(16-19-31-26,23-12-7-4-8-13-23)15-17-28(20-22-10-5-3-6-11-22)25(29)24-14-9-18-30-24/h3-14,18H,15-17,19-21H2,1-2H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -6.07419  SlogP: 6.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314507  Sterimol/B1: 2.98728  Sterimol/B2: 3.12771  Sterimol/B3: 6.50286
  Sterimol/B4: 8.67469  Sterimol/L: 15.1267 
 
 Surface and Volume Properties
  Accessible surface: 651.262  Positive charged surface: 398.667  Negative charged surface: 252.595  Volume: 421.875
  Hydrophobic surface: 576.788  Hydrophilic surface: 74.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.