MMsINC Database Search


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MMsINC code: MMs02347706

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

O=C([O-])c1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C10H11NO3/c1-7(12)11(2)9-5-3-8(4-6-9)10(13)14/h3-6H,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)=46.4338 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.71819	SlogP: 0.0328	Reactive groups: 0

Topological Properties
Globularity: 0.0237762	Sterimol/B1: 2.184	Sterimol/B2: 2.71088	Sterimol/B3: 3.10465
Sterimol/B4: 4.37698	Sterimol/L: 12.6004

Surface and Volume Properties
Accessible surface: 382.824	Positive charged surface: 207.672	Negative charged surface: 175.152	Volume: 183
Hydrophobic surface: 257.003	Hydrophilic surface: 125.821

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02347705
NCID-ZINC01723435