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MDPI-ZINC04265008

 MMsINC code: MMs02185112
Type: Neutral
Formula: C29H48O3
SMILES:   O(C(=O)C)C1CC2C(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CC2=O)(CC1)C
InChI:   InChI=1/C29H48O3/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(31)26-16-21(32-20(4)30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22-,23+,24+,25-,26-,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.7 g/mol  logS: -10.2268  SlogP: 7.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672362  Sterimol/B1: 2.87333  Sterimol/B2: 3.23407  Sterimol/B3: 4.81126
  Sterimol/B4: 7.54155  Sterimol/L: 21.8147 
 
 Surface and Volume Properties
  Accessible surface: 742.311  Positive charged surface: 524.08  Negative charged surface: 218.231  Volume: 473
  Hydrophobic surface: 580.909  Hydrophilic surface: 161.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.