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CHEMDIV-ZINC06811614

 MMsINC code: MMs01039323
Type: Neutral
Formula: C29H43NO2
SMILES:   O(CCC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C29H43NO2/c1-3-5-6-11-20-29(31,26-16-18-27(19-17-26)32-23-4-2)28(25-14-9-7-10-15-25)24-30-21-12-8-13-22-30/h7,9-10,14-19,28,31H,3-6,8,11-13,20-24H2,1-2H3/t28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.668 g/mol  logS: -6.68109  SlogP: 7.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10515  Sterimol/B1: 2.62702  Sterimol/B2: 3.71262  Sterimol/B3: 5.04331
  Sterimol/B4: 10.1149  Sterimol/L: 19.7399 
 
 Surface and Volume Properties
  Accessible surface: 775.34  Positive charged surface: 588.774  Negative charged surface: 186.565  Volume: 476.75
  Hydrophobic surface: 705.377  Hydrophilic surface: 69.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01039324
CHEMDIV-ZINC06811614