MMsINC Database Search


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MMsINC code: MMs00140686

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1C)C

InChI:

InChI=1/C12H13NO2/c1-7-3-4-11-10(5-7)9(6-12(14)15)8(2)13-11/h3-5,13H,6H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.971 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.75341	SlogP: 1.07711	Reactive groups: 0

Topological Properties
Globularity: 0.0538325	Sterimol/B1: 2.68311	Sterimol/B2: 3.43242	Sterimol/B3: 4.28874
Sterimol/B4: 5.46644	Sterimol/L: 11.5888

Surface and Volume Properties
Accessible surface: 415.679	Positive charged surface: 221.413	Negative charged surface: 188.956	Volume: 200
Hydrophobic surface: 307.707	Hydrophilic surface: 107.972

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:

MMs00140685
ASINEX-ZINC00611342