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NANOSIN-ZINC01226294

 MMsINC code: MMs02193676
Type: Neutral
Formula: C27H38O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC5CC=CCC5(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H38O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h5-6,8,20-24H,7,9-16H2,1-4H3/t20-,21+,22+,23+,24+,25-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.598 g/mol  logS: -6.2674  SlogP: 6.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194302  Sterimol/B1: 2.21303  Sterimol/B2: 4.79355  Sterimol/B3: 5.9
  Sterimol/B4: 7.03693  Sterimol/L: 15.8632 
 
 Surface and Volume Properties
  Accessible surface: 625.508  Positive charged surface: 419.713  Negative charged surface: 205.796  Volume: 418.75
  Hydrophobic surface: 503.618  Hydrophilic surface: 121.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.