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PUBCHEM-ZINC05758810

 MMsINC code: MMs03373040
Type: Neutral
Formula: C27H45NO3
SMILES:   O([N+](=O)[O-])C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)
C
InChI:   InChI=1/C27H45NO3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-28(29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,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)=149.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.661 g/mol  logS: -11.433  SlogP: 7.6047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0432063  Sterimol/B1: 2.86651  Sterimol/B2: 4.23808  Sterimol/B3: 4.42946
  Sterimol/B4: 4.53032  Sterimol/L: 23.2403 
 
 Surface and Volume Properties
  Accessible surface: 711.745  Positive charged surface: 474.048  Negative charged surface: 237.696  Volume: 452.125
  Hydrophobic surface: 518.914  Hydrophilic surface: 192.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.