MMsINC Database Search


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MMsINC code: MMs00081828

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

O=C(CCC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5-6H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3868 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -1.99982	SlogP: 0.8807	Reactive groups: 0

Topological Properties
Globularity: 0.0115394	Sterimol/B1: 2.3734	Sterimol/B2: 2.37698	Sterimol/B3: 2.47032
Sterimol/B4: 5.88448	Sterimol/L: 14.6516

Surface and Volume Properties
Accessible surface: 422.298	Positive charged surface: 214.341	Negative charged surface: 202.393	Volume: 202.125
Hydrophobic surface: 247.824	Hydrophilic surface: 174.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00081827
ASINEX-ZINC00142376