MMsINC Database Search


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MMsINC code: MMs02671998

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])C(Cc1ccccc1)(C#N)C

InChI:

InChI=1/C11H11NO2/c1-11(8-12,10(13)14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8704 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -2.01182	SlogP: 0.508854	Reactive groups: 0

Topological Properties
Globularity: 0.167452	Sterimol/B1: 2.24333	Sterimol/B2: 2.68576	Sterimol/B3: 4.45159
Sterimol/B4: 5.37793	Sterimol/L: 11.6589

Surface and Volume Properties
Accessible surface: 377.518	Positive charged surface: 180.877	Negative charged surface: 196.641	Volume: 187.375
Hydrophobic surface: 233.356	Hydrophilic surface: 144.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02671997
PUBCHEM-ZINC00391700