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MMsINC code: MMs02116378

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O=C1CCCC(=O)C1CC(=O)c1ccccc1

InChI:

InChI=1/C14H14O3/c15-12-7-4-8-13(16)11(12)9-14(17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7714 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -2.10534	SlogP: 2.1977	Reactive groups: 0

Topological Properties
Globularity: 0.103048	Sterimol/B1: 3.03323	Sterimol/B2: 3.44923	Sterimol/B3: 4.58985
Sterimol/B4: 4.92153	Sterimol/L: 13.2337

Surface and Volume Properties
Accessible surface: 441.116	Positive charged surface: 242.342	Negative charged surface: 198.773	Volume: 224.125
Hydrophobic surface: 346.46	Hydrophilic surface: 94.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs02116379
KEYORGANICS-ZINC04023617