MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00001286

Type: Ionized
Formula: C₁₀H₁₂NO₃-

SMILES:

O(C)c1ccc(cc1C)C(N)C(=O)[O-]

InChI:

InChI=1/C10H13NO3/c1-6-5-7(9(11)10(12)13)3-4-8(6)14-2/h3-5,9H,11H2,1-2H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0614 kcal/mol

Physical Properties
Molecular Weight: 194.21 g/mol	logS: -1.51694	SlogP: -0.15118	Reactive groups: 0

Topological Properties
Globularity: 0.0804211	Sterimol/B1: 2.39664	Sterimol/B2: 3.32869	Sterimol/B3: 4.04159
Sterimol/B4: 6.13564	Sterimol/L: 11.7834

Surface and Volume Properties
Accessible surface: 398.902	Positive charged surface: 251.052	Negative charged surface: 147.85	Volume: 186.875
Hydrophobic surface: 263.648	Hydrophilic surface: 135.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00001285
ACDBLOCKS-ZINC03676839