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NCID-ZINC01700531

MMsINC code: MMs02330278

Type: Tautomer
Formula: C₁₁H₈O₄

SMILES:

o1cccc1C(=O)CC(=O)c1occc1

InChI:

InChI=1/C11H8O4/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-6H,7H2

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5095 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -3.1741	SlogP: 2.3283	Reactive groups: 0

Topological Properties
Globularity: 0.00568256	Sterimol/B1: 2.37421	Sterimol/B2: 2.3759	Sterimol/B3: 3.64798
Sterimol/B4: 3.85396	Sterimol/L: 14.546

Surface and Volume Properties
Accessible surface: 405.489	Positive charged surface: 194.954	Negative charged surface: 210.535	Volume: 184.375
Hydrophobic surface: 328.783	Hydrophilic surface: 76.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02330277
NCID-ZINC01700531