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MMsINC code: MMs02136858

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

OC(=O)\C=C\C(=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C16H18O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,18,19)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7518 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -5.13943	SlogP: 3.5578	Reactive groups: 1

Topological Properties
Globularity: 0.0514353	Sterimol/B1: 2.61107	Sterimol/B2: 3.62345	Sterimol/B3: 3.62552
Sterimol/B4: 5.97168	Sterimol/L: 16.9171

Surface and Volume Properties
Accessible surface: 500.28	Positive charged surface: 304.868	Negative charged surface: 195.413	Volume: 260.75
Hydrophobic surface: 363.205	Hydrophilic surface: 137.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02136859
MAYBRIDGE-ZINC00129045