MMsINC Database Search


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MMsINC code: MMs00093634

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O1CC(=O)N(c2cc(ccc12)C)C(C(=O)[O-])C

InChI:

InChI=1/C12H13NO4/c1-7-3-4-10-9(5-7)13(8(2)12(15)16)11(14)6-17-10/h3-5,8H,6H2,1-2H3,(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9055 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.73762	SlogP: -0.14118	Reactive groups: 0

Topological Properties
Globularity: 0.126184	Sterimol/B1: 2.21767	Sterimol/B2: 3.78389	Sterimol/B3: 4.03818
Sterimol/B4: 6.72871	Sterimol/L: 11.3724

Surface and Volume Properties
Accessible surface: 424.713	Positive charged surface: 242.691	Negative charged surface: 182.022	Volume: 213.75
Hydrophobic surface: 292.871	Hydrophilic surface: 131.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00093633
ASINEX-ZINC00216548