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NCID-ZINC04879707

MMsINC code: MMs02412001

Type: Tautomer
Formula: C₈H₁₀O₄

SMILES:

OC=1CCCC(=O)C=1CC(O)=O

InChI:

InChI=1/C8H10O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h9H,1-4H2,(H,11,12)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4426 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.164 g/mol	logS: -0.10359	SlogP: 1.0262	Reactive groups: 1

Topological Properties
Globularity: 0.134872	Sterimol/B1: 2.76784	Sterimol/B2: 3.43632	Sterimol/B3: 3.9737
Sterimol/B4: 4.4083	Sterimol/L: 10.8407

Surface and Volume Properties
Accessible surface: 341.341	Positive charged surface: 226.029	Negative charged surface: 115.311	Volume: 151.875
Hydrophobic surface: 177.374	Hydrophilic surface: 163.967

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02412000
NCID-ZINC04879707