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PUBCHEM-ZINC03704219

 MMsINC code: MMs03050400
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(C)c1cc(OC)c(OC)cc1C1[NH2+]CC(C1)C
InChI:   InChI=1/C14H21NO3/c1-9-5-11(15-8-9)10-6-13(17-3)14(18-4)7-12(10)16-2/h6-7,9,11,15H,5,8H2,1-4H3/p+1/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.00628  SlogP: 1.4522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710437  Sterimol/B1: 3.21143  Sterimol/B2: 3.5226  Sterimol/B3: 5.65186
  Sterimol/B4: 6.60676  Sterimol/L: 14.0661 
 
 Surface and Volume Properties
  Accessible surface: 506.469  Positive charged surface: 451.231  Negative charged surface: 55.2379  Volume: 260.625
  Hydrophobic surface: 435.225  Hydrophilic surface: 71.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03050399
PUBCHEM-ZINC03704219