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PUBCHEM-ZINC03876055

 MMsINC code: MMs03083202
Type: Ionized
Formula: C21H34NO3+
SMILES:   O(C)c1cc2C3[NH+](CC(CC(C)C)C(O)(C3)CC)CCc2cc1OC
InChI:   InChI=1/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3/p+1/t16-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -4.14282  SlogP: 2.48847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059783  Sterimol/B1: 2.26726  Sterimol/B2: 2.81692  Sterimol/B3: 4.04334
  Sterimol/B4: 8.84918  Sterimol/L: 17.586 
 
 Surface and Volume Properties
  Accessible surface: 638.219  Positive charged surface: 524.181  Negative charged surface: 114.038  Volume: 370.875
  Hydrophobic surface: 532.382  Hydrophilic surface: 105.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03083201
PUBCHEM-ZINC03876055