MMsINC Database Search


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MMsINC code: MMs02346799

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])c1ccc(C)c(C)c1N

InChI:

InChI=1/C9H11NO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/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)=37.6382 kcal/mol

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

Topological Properties
Globularity: 0.0309738	Sterimol/B1: 2.38031	Sterimol/B2: 2.38186	Sterimol/B3: 3.52347
Sterimol/B4: 4.82812	Sterimol/L: 10.2336

Surface and Volume Properties
Accessible surface: 343.102	Positive charged surface: 190.456	Negative charged surface: 152.646	Volume: 160.375
Hydrophobic surface: 221.462	Hydrophilic surface: 121.64

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:

MMs02346798
NCID-ZINC01722298