MMsINC Database Search


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MMsINC code: MMs00000548

Type: Ionized
Formula: C₁₀H₁₂NO₃-

SMILES:

Oc1ccc(cc1C(N)(C(=O)[O-])C)C

InChI:

InChI=1/C10H13NO3/c1-6-3-4-8(12)7(5-6)10(2,11)9(13)14/h3-5,12H,11H2,1-2H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7535 kcal/mol

Physical Properties
Molecular Weight: 194.21 g/mol	logS: -1.74527	SlogP: -0.06408	Reactive groups: 0

Topological Properties
Globularity: 0.105589	Sterimol/B1: 2.63273	Sterimol/B2: 3.29463	Sterimol/B3: 4.09892
Sterimol/B4: 5.83954	Sterimol/L: 11.1311

Surface and Volume Properties
Accessible surface: 382.224	Positive charged surface: 212.816	Negative charged surface: 169.408	Volume: 185.875
Hydrophobic surface: 222.586	Hydrophilic surface: 159.638

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

search links for this molecule:

Parent related molecule:

MMs00000547
ACDBLOCKS-ZINC02533951