MMsINC Database Search


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MMsINC code: MMs02380317

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])CCc1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9237 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.16141	SlogP: 1.15879	Reactive groups: 0

Topological Properties
Globularity: 0.0754021	Sterimol/B1: 2.40557	Sterimol/B2: 2.78875	Sterimol/B3: 3.24583
Sterimol/B4: 7.24548	Sterimol/L: 12.0362

Surface and Volume Properties
Accessible surface: 411.938	Positive charged surface: 222.598	Negative charged surface: 184.912	Volume: 200
Hydrophobic surface: 286.511	Hydrophilic surface: 125.427

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:

MMs02380316
NCID-ZINC02565049