MMsINC Database Search


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MMsINC code: MMs03951820

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)C(C)=C

InChI:

InChI=1/C11H11NO3/c1-7(2)10(13)12-9-6-4-3-5-8(9)11(14)15/h3-6H,1H2,2H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1741 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.33	SlogP: 0.5647	Reactive groups: 0

Topological Properties
Globularity: 0.0079403	Sterimol/B1: 2.3775	Sterimol/B2: 2.37988	Sterimol/B3: 3.96501
Sterimol/B4: 5.28001	Sterimol/L: 12.709

Surface and Volume Properties
Accessible surface: 392.094	Positive charged surface: 193.674	Negative charged surface: 198.42	Volume: 192.75
Hydrophobic surface: 253.276	Hydrophilic surface: 138.818

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:

MMs03951819
VITASM-ZINC03099968