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IBS-ZINC03882475

 MMsINC code: MMs01871769
Type: Ionized
Formula: C12H20NO3+
SMILES:   O(C)c1ccc(OC)cc1C[NH2+]CC(O)C
InChI:   InChI=1/C12H19NO3/c1-9(14)7-13-8-10-6-11(15-2)4-5-12(10)16-3/h4-6,9,13-14H,7-8H2,1-3H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.32642  SlogP: 0.4144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452069  Sterimol/B1: 3.02031  Sterimol/B2: 3.30446  Sterimol/B3: 3.47681
  Sterimol/B4: 5.5218  Sterimol/L: 15.2033 
 
 Surface and Volume Properties
  Accessible surface: 479.302  Positive charged surface: 397.339  Negative charged surface: 81.9623  Volume: 236.875
  Hydrophobic surface: 391.206  Hydrophilic surface: 88.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01871768
IBS-ZINC03882475