MMsINC Database Search


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MMsINC code: MMs02306426

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])c1cc(C)c(N)c(c1)C

InChI:

InChI=1/C9H11NO2/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,10H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3514 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.65655	SlogP: 0.24914	Reactive groups: 0

Topological Properties
Globularity: 0.0355345	Sterimol/B1: 2.31908	Sterimol/B2: 2.37949	Sterimol/B3: 2.38
Sterimol/B4: 7.41288	Sterimol/L: 10.0841

Surface and Volume Properties
Accessible surface: 350.146	Positive charged surface: 190.9	Negative charged surface: 159.246	Volume: 162.75
Hydrophobic surface: 217.583	Hydrophilic surface: 132.563

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:

MMs02306425
NCID-ZINC01670387