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NCID-ZINC05047917

 MMsINC code: MMs02432383
Type: Neutral
Formula: C21H39NO3
SMILES:   O(C(=O)C(O)(C1CC(CCC1)C)C1CCCCC1)CCN(CC)CC
InChI:   InChI=1/C21H39NO3/c1-4-22(5-2)14-15-25-20(23)21(24,18-11-7-6-8-12-18)19-13-9-10-17(3)16-19/h17-19,24H,4-16H2,1-3H3/t17-,19+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.547 g/mol  logS: -5.21244  SlogP: 4.0091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139493  Sterimol/B1: 2.33252  Sterimol/B2: 4.32099  Sterimol/B3: 5.71046
  Sterimol/B4: 7.33919  Sterimol/L: 15.6316 
 
 Surface and Volume Properties
  Accessible surface: 621.975  Positive charged surface: 487.551  Negative charged surface: 134.424  Volume: 382.875
  Hydrophobic surface: 520.846  Hydrophilic surface: 101.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02432384
NCID-ZINC05047917