MMsINC Database Search


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MMsINC code: MMs02847082

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])Cc1ccc(NCC#C)cc1

InChI:

InChI=1/C11H11NO2/c1-2-7-12-10-5-3-9(4-6-10)8-11(13)14/h1,3-6,12H,7-8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9533 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -2.39131	SlogP: 0.024078	Reactive groups: 0

Topological Properties
Globularity: 0.0370279	Sterimol/B1: 2.74775	Sterimol/B2: 2.98143	Sterimol/B3: 3.59306
Sterimol/B4: 3.84666	Sterimol/L: 14.4206

Surface and Volume Properties
Accessible surface: 412.356	Positive charged surface: 196.725	Negative charged surface: 215.631	Volume: 190
Hydrophobic surface: 284.09	Hydrophilic surface: 128.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02847081
PUBCHEM-ZINC02007451