MMsINC Database Search


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MMsINC code: MMs02588629

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O=C1N(CCO)C(Cc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C12H13NO4/c14-6-5-13-10(12(16)17)7-8-3-1-2-4-9(8)11(13)15/h1-4,10,14H,5-7H2,(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2567 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -1.66264	SlogP: -1.20433	Reactive groups: 0

Topological Properties
Globularity: 0.0646479	Sterimol/B1: 2.7358	Sterimol/B2: 3.22663	Sterimol/B3: 4.24869
Sterimol/B4: 5.13659	Sterimol/L: 12.2914

Surface and Volume Properties
Accessible surface: 410.126	Positive charged surface: 234.483	Negative charged surface: 175.644	Volume: 209.875
Hydrophobic surface: 282.283	Hydrophilic surface: 127.843

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:

MMs02588628
OTAVA-ZINC05034161