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MMsINC code: MMs02162667

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

O1CCN(c2c1cc(cc2)C(=O)[O-])C

InChI:

InChI=1/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5826 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.74136	SlogP: -0.1213	Reactive groups: 0

Topological Properties
Globularity: 0.0404615	Sterimol/B1: 2.18036	Sterimol/B2: 2.87126	Sterimol/B3: 2.94875
Sterimol/B4: 6.07577	Sterimol/L: 11.5144

Surface and Volume Properties
Accessible surface: 375.034	Positive charged surface: 247.326	Negative charged surface: 127.708	Volume: 178.75
Hydrophobic surface: 270.233	Hydrophilic surface: 104.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02162666
MAYBRIDGE-ZINC04271792