MMsINC Database Search


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MMsINC code: MMs02371286

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1)c(C)c(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6693 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.60049	SlogP: 1.07711	Reactive groups: 0

Topological Properties
Globularity: 0.0522388	Sterimol/B1: 2.83243	Sterimol/B2: 3.14381	Sterimol/B3: 3.42067
Sterimol/B4: 5.44053	Sterimol/L: 11.7029

Surface and Volume Properties
Accessible surface: 405.678	Positive charged surface: 213.401	Negative charged surface: 187.911	Volume: 198.625
Hydrophobic surface: 282.294	Hydrophilic surface: 123.384

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:

MMs02371285
NCID-ZINC01848244