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PUBCHEM-ZINC06382233

 MMsINC code: MMs03696880
Type: Neutral
Formula: C21H39NO3
SMILES:   OC1(CCCCCC1)C(C(OCCN(CC)CC)=O)C1CCCCC1
InChI:   InChI=1/C21H39NO3/c1-3-22(4-2)16-17-25-20(23)19(18-12-8-7-9-13-18)21(24)14-10-5-6-11-15-21/h18-19,24H,3-17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.547 g/mol  logS: -4.89259  SlogP: 4.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102031  Sterimol/B1: 2.98521  Sterimol/B2: 3.39001  Sterimol/B3: 4.11268
  Sterimol/B4: 9.10433  Sterimol/L: 15.5941 
 
 Surface and Volume Properties
  Accessible surface: 634.496  Positive charged surface: 511.316  Negative charged surface: 123.18  Volume: 377.75
  Hydrophobic surface: 562.793  Hydrophilic surface: 71.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03696881
PUBCHEM-ZINC06382233