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PUBCHEM-ZINC05424182

MMsINC code: MMs03265744

Type: Tautomer
Formula: C₁₀H₁₈O₂

SMILES:

O=C(\C=C(\O)/C)CCCCCC

InChI:

InChI=1/C10H18O2/c1-3-4-5-6-7-10(12)8-9(2)11/h8,11H,3-7H2,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4759 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.252 g/mol	logS: -2.37916	SlogP: 2.9877	Reactive groups: 1

Topological Properties
Globularity: 0.0264681	Sterimol/B1: 2.38915	Sterimol/B2: 2.39433	Sterimol/B3: 2.61399
Sterimol/B4: 4.08636	Sterimol/L: 15.5386

Surface and Volume Properties
Accessible surface: 428.653	Positive charged surface: 306.95	Negative charged surface: 121.702	Volume: 191.375
Hydrophobic surface: 338.37	Hydrophilic surface: 90.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03265741
PUBCHEM-ZINC05424182