MMsINC Database Search


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MMsINC code: MMs01871639

Type: Ionized
Formula: C₁₀H₈NO₃-

SMILES:

Oc1c2c([nH]cc2CC(=O)[O-])ccc1

InChI:

InChI=1/C10H9NO3/c12-8-3-1-2-7-10(8)6(5-11-7)4-9(13)14/h1-3,5,11-12H,4H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3401 kcal/mol

Physical Properties
Molecular Weight: 190.178 g/mol	logS: -1.60415	SlogP: 0.16587	Reactive groups: 0

Topological Properties
Globularity: 0.0525972	Sterimol/B1: 2.97539	Sterimol/B2: 3.09926	Sterimol/B3: 3.65679
Sterimol/B4: 4.97783	Sterimol/L: 11.1276

Surface and Volume Properties
Accessible surface: 357.091	Positive charged surface: 173.112	Negative charged surface: 178.846	Volume: 168.75
Hydrophobic surface: 208.554	Hydrophilic surface: 148.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01871638
IBS-ZINC03882078