SYNCHEM-ZINC04253101

MMsINC code: MMs03944409

• Type: Ionized
• Formula: C₈H₁₁N₂O₃+
• SMILES: O(C)c1cc(C[NH3+])c([N+](=O)[O-])cc1
• InChI: InChI=1/C8H10N2O3/c1-13-7-2-3-8(10(11)12)6(4-7)5-9/h2-4H,5,9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=35.8643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.187 g/mol
• logS: -1.86602
• SlogP: 0.6117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0546478
• Sterimol/B1: 2.61969
• Sterimol/B2: 2.93434
• Sterimol/B3: 3.00751
• Sterimol/B4: 5.50122
• Sterimol/L: 11.3763

Surface and Volume Properties

• Accessible surface: 368.251
• Positive charged surface: 246.282
• Negative charged surface: 121.968
• Volume: 167
• Hydrophobic surface: 224.528
• Hydrophilic surface: 143.723

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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