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MMsINC code: MMs02109865

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

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

InChI:

InChI=1/C9H11NO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3,(H,11,12)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4392 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.59885	SlogP: 0.1222	Reactive groups: 0

Topological Properties
Globularity: 0.135333	Sterimol/B1: 2.37657	Sterimol/B2: 3.56334	Sterimol/B3: 3.96204
Sterimol/B4: 5.3706	Sterimol/L: 10.8648

Surface and Volume Properties
Accessible surface: 355.874	Positive charged surface: 206.849	Negative charged surface: 149.025	Volume: 162.125
Hydrophobic surface: 196.104	Hydrophilic surface: 159.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02109864
KEYORGANICS-ZINC02001347