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PUBCHEM-ZINC05650151

 MMsINC code: MMs03336348
Type: Ionized
Formula: C20H38NO3+
SMILES:   OC1(CCCCC1C(OC(C[NH+](CC)CC)C)=O)C1CCCCC1
InChI:   InChI=1/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/p+1/t16-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.528 g/mol  logS: -3.85152  SlogP: 2.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18069  Sterimol/B1: 2.46659  Sterimol/B2: 5.70692  Sterimol/B3: 5.71996
  Sterimol/B4: 6.40646  Sterimol/L: 13.7224 
 
 Surface and Volume Properties
  Accessible surface: 585.433  Positive charged surface: 455.022  Negative charged surface: 130.411  Volume: 373.875
  Hydrophobic surface: 476.192  Hydrophilic surface: 109.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03336347
PUBCHEM-ZINC05650151