MMsINC Database Search


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MMsINC code: MMs02348032

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])c1ccc(NC(C)C)cc1

InChI:

InChI=1/C10H13NO2/c1-7(2)11-9-5-3-8(4-6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5227 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -2.06561	SlogP: 0.8704	Reactive groups: 0

Topological Properties
Globularity: 0.0671734	Sterimol/B1: 2.39382	Sterimol/B2: 3.35298	Sterimol/B3: 4.06238
Sterimol/B4: 4.16394	Sterimol/L: 12.8408

Surface and Volume Properties
Accessible surface: 388.255	Positive charged surface: 221.081	Negative charged surface: 167.174	Volume: 179.625
Hydrophobic surface: 247.111	Hydrophilic surface: 141.144

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:

MMs02348031
NCID-ZINC01723928