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PUBCHEM-ZINC05650149

 MMsINC code: MMs03336344
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)=39.8533 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: 0.129743  Sterimol/B1: 2.24923  Sterimol/B2: 4.78666  Sterimol/B3: 6.04216
  Sterimol/B4: 6.14835  Sterimol/L: 15.2377 
 
 Surface and Volume Properties
  Accessible surface: 611.046  Positive charged surface: 485.874  Negative charged surface: 125.173  Volume: 377
  Hydrophobic surface: 506.182  Hydrophilic surface: 104.864
 
 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:


MMs03336343
PUBCHEM-ZINC05650149