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PUBCHEM-ZINC06442253

 MMsINC code: MMs03732117
Type: Neutral
Formula: C27H27NO3
SMILES:   O1C(C(N2C(=O)C(c3c(cccc3)C12C)(Cc1ccccc1)C)CO)c1ccccc1
InChI:   InChI=1/C27H27NO3/c1-26(17-19-11-5-3-6-12-19)21-15-9-10-16-22(21)27(2)28(25(26)30)23(18-29)24(31-27)20-13-7-4-8-14-20/h3-16,23-24,29H,17-18H2,1-2H3/t23-,24-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -5.7546  SlogP: 4.74127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183061  Sterimol/B1: 3.24963  Sterimol/B2: 5.99668  Sterimol/B3: 6.22546
  Sterimol/B4: 6.41164  Sterimol/L: 16.3352 
 
 Surface and Volume Properties
  Accessible surface: 647.504  Positive charged surface: 395.333  Negative charged surface: 252.171  Volume: 407.25
  Hydrophobic surface: 574.032  Hydrophilic surface: 73.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.