MMsINC Database Search


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MMsINC code: MMs00329240

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

O=C(C)c1cc2c([nH]c(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C12H11NO3/c1-6-9-5-8(7(2)14)3-4-10(9)13-11(6)12(15)16/h3-5,13H,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9508 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -2.53029	SlogP: 1.04242	Reactive groups: 0

Topological Properties
Globularity: 0.0137316	Sterimol/B1: 2.21381	Sterimol/B2: 2.38594	Sterimol/B3: 2.38718
Sterimol/B4: 6.51597	Sterimol/L: 13.4546

Surface and Volume Properties
Accessible surface: 411.511	Positive charged surface: 206.053	Negative charged surface: 199.781	Volume: 201.75
Hydrophobic surface: 256.993	Hydrophilic surface: 154.518

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:

MMs00329239
ASINEX-ZINC04384486