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PUBCHEM-ZINC04633769

 MMsINC code: MMs03143748
Type: Ionized
Formula: C8H10NO3+
SMILES:   OC1=CC(=O)C(=CC1=O)CC[NH3+]
InChI:   InChI=1/C8H9NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,12H,1-2,9H2/p+1

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Potential Energy
Epot(MMFF94)=18.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.172 g/mol  logS: -0.64628  SlogP: -0.8615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539917  Sterimol/B1: 2.51218  Sterimol/B2: 2.92245  Sterimol/B3: 3.01469
  Sterimol/B4: 5.12764  Sterimol/L: 11.6397 
 
 Surface and Volume Properties
  Accessible surface: 352.743  Positive charged surface: 232.433  Negative charged surface: 120.31  Volume: 157.25
  Hydrophobic surface: 146.156  Hydrophilic surface: 206.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03143745
PUBCHEM-ZINC04633769