MMsINC Database Search


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MMsINC code: MMs00845581

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

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

InChI:

InChI=1/C10H11NO3/c1-2-9(12)11-8-6-4-3-5-7(8)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3098 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -2.02595	SlogP: 0.3986	Reactive groups: 0

Topological Properties
Globularity: 0.0158184	Sterimol/B1: 2.37102	Sterimol/B2: 2.37311	Sterimol/B3: 3.98284
Sterimol/B4: 5.3951	Sterimol/L: 12.6285

Surface and Volume Properties
Accessible surface: 389.639	Positive charged surface: 213.86	Negative charged surface: 175.779	Volume: 180.25
Hydrophobic surface: 255.153	Hydrophilic surface: 134.486

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:

MMs00845580
CHEMDIV-ZINC00244490