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PUBCHEM-ZINC05424182

MMsINC code: MMs03265743

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)=22.7057 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: 0.0241399	Sterimol/B1: 2.37513	Sterimol/B2: 2.37589	Sterimol/B3: 3.04503
Sterimol/B4: 3.40989	Sterimol/L: 15.6381

Surface and Volume Properties
Accessible surface: 428.156	Positive charged surface: 312.122	Negative charged surface: 116.034	Volume: 191.875
Hydrophobic surface: 338.332	Hydrophilic surface: 89.824

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