MMsINC Database Search


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MMsINC code: MMs00061727

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

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

InChI:

InChI=1/C11H11NO3/c1-6-10(11(13)14)8-5-7(15-2)3-4-9(8)12-6/h3-5,12H,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4576 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.2684	SlogP: 0.84842	Reactive groups: 0

Topological Properties
Globularity: 0.0140718	Sterimol/B1: 2.3887	Sterimol/B2: 2.38889	Sterimol/B3: 3.83709
Sterimol/B4: 5.43445	Sterimol/L: 12.7195

Surface and Volume Properties
Accessible surface: 400.061	Positive charged surface: 237.778	Negative charged surface: 156.463	Volume: 192.25
Hydrophobic surface: 279.417	Hydrophilic surface: 120.644

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:

MMs00061726
ASINEX-ZINC00036675