MMsINC Database Search


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MMsINC code: MMs01731291

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])C(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H13NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1751 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.04979	SlogP: 1.09637	Reactive groups: 0

Topological Properties
Globularity: 0.10006	Sterimol/B1: 2.30338	Sterimol/B2: 3.74946	Sterimol/B3: 4.30443
Sterimol/B4: 5.01027	Sterimol/L: 11.9639

Surface and Volume Properties
Accessible surface: 403.469	Positive charged surface: 221.145	Negative charged surface: 178.707	Volume: 199.125
Hydrophobic surface: 262.823	Hydrophilic surface: 140.646

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

MMs01731290
IBS-ZINC00178387