MMsINC Database Search


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MMsINC code: MMs02348371

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])c1cc(C)c(N)cc1C

InChI:

InChI=1/C9H11NO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/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)=42.2839 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.97	SlogP: 0.24914	Reactive groups: 0

Topological Properties
Globularity: 0.032709	Sterimol/B1: 2.37466	Sterimol/B2: 2.39425	Sterimol/B3: 3.78461
Sterimol/B4: 5.17741	Sterimol/L: 9.88989

Surface and Volume Properties
Accessible surface: 350.595	Positive charged surface: 197.294	Negative charged surface: 153.301	Volume: 162.375
Hydrophobic surface: 216.371	Hydrophilic surface: 134.224

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:

MMs02348370
NCID-ZINC01724371