MMsINC Database Search


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MMsINC code: MMs00004413

Type: Ionized
Formula: C₉H₈NO₂-

SMILES:

O=C([O-])C1Nc2c(C1)cccc2

InChI:

InChI=1/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5701 kcal/mol

Physical Properties
Molecular Weight: 162.168 g/mol	logS: -1.6215	SlogP: -0.22693	Reactive groups: 0

Topological Properties
Globularity: 0.0478803	Sterimol/B1: 2.44254	Sterimol/B2: 3.04897	Sterimol/B3: 3.30269
Sterimol/B4: 4.66091	Sterimol/L: 10.7125

Surface and Volume Properties
Accessible surface: 344.577	Positive charged surface: 190.99	Negative charged surface: 153.588	Volume: 151.875
Hydrophobic surface: 233.57	Hydrophilic surface: 111.007

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

search links for this molecule:

Parent related molecule:

MMs00004412
ACROSORGANICS-ZINC00133574