MMsINC Database Search


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MMsINC code: MMs00005196

Type: Ionized
Formula: C₁₁H₈NO₂-

SMILES:

O=C([O-])\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2184 kcal/mol

Physical Properties
Molecular Weight: 186.19 g/mol	logS: -2.41045	SlogP: 0.931	Reactive groups: 0

Topological Properties
Globularity: 5.91346e-08	Sterimol/B1: 2.09709	Sterimol/B2: 2.09821	Sterimol/B3: 2.49534
Sterimol/B4: 5.96433	Sterimol/L: 13.2717

Surface and Volume Properties
Accessible surface: 382.885	Positive charged surface: 166.834	Negative charged surface: 210.458	Volume: 179.375
Hydrophobic surface: 222.708	Hydrophilic surface: 160.177

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

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Parent related molecule:

MMs00005195
ACROSORGANICS-ZINC00155654