MMsINC Database Search


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MMsINC code: MMs00334919

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])CCn1c2c(cc1C)cccc2

InChI:

InChI=1/C12H13NO2/c1-9-8-10-4-2-3-5-11(10)13(9)7-6-12(14)15/h2-5,8H,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)=17.0312 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.02039	SlogP: 1.35612	Reactive groups: 0

Topological Properties
Globularity: 0.0776671	Sterimol/B1: 2.49729	Sterimol/B2: 2.72952	Sterimol/B3: 3.22607
Sterimol/B4: 6.96172	Sterimol/L: 11.8094

Surface and Volume Properties
Accessible surface: 408.666	Positive charged surface: 210.98	Negative charged surface: 191.656	Volume: 199.75
Hydrophobic surface: 307.32	Hydrophilic surface: 101.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00334918
ASINEX-ZINC04414866