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MMsINC code: MMs03032581

Type: Neutral
Formula: C₁₀H₁₄NO₃+

SMILES:

OC(Cc1ccc[n+](c1)CC(O)=O)C

InChI:

InChI=1/C10H13NO3/c1-8(12)5-9-3-2-4-11(6-9)7-10(13)14/h2-4,6,8,12H,5,7H2,1H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4813 kcal/mol

Physical Properties
Molecular Weight: 196.226 g/mol	logS: -0.1519	SlogP: 0.24837	Reactive groups: 0

Topological Properties
Globularity: 0.0881787	Sterimol/B1: 2.48935	Sterimol/B2: 3.0323	Sterimol/B3: 3.1826
Sterimol/B4: 6.10518	Sterimol/L: 12.694

Surface and Volume Properties
Accessible surface: 411.619	Positive charged surface: 293.358	Negative charged surface: 118.261	Volume: 192.75
Hydrophobic surface: 230.552	Hydrophilic surface: 181.067

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs03032582
PUBCHEM-ZINC03644987