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MDPI-ZINC03847407

 MMsINC code: MMs02180915
Type: Ionized
Formula: C11H16NO3+
SMILES:   O(C)c1ccc2c(c1O)C([NH2+]CC2O)C
InChI:   InChI=1/C11H15NO3/c1-6-10-7(8(13)5-12-6)3-4-9(15-2)11(10)14/h3-4,6,8,12-14H,5H2,1-2H3/p+1/t6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -1.03649  SlogP: 0.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682527  Sterimol/B1: 2.19037  Sterimol/B2: 2.53213  Sterimol/B3: 3.78639
  Sterimol/B4: 7.30217  Sterimol/L: 12.1929 
 
 Surface and Volume Properties
  Accessible surface: 406.047  Positive charged surface: 329.344  Negative charged surface: 76.7028  Volume: 205.375
  Hydrophobic surface: 276.297  Hydrophilic surface: 129.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02180914
MDPI-ZINC03847407