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MMsINC code: MMs00817566

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O=C(\C=C(/O)\c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C13H16O2/c1-9(2)11-4-6-12(7-5-11)13(15)8-10(3)14/h4-9,15H,1-3H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7499 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -3.38141	SlogP: 3.2979	Reactive groups: 1

Topological Properties
Globularity: 0.0532561	Sterimol/B1: 2.3684	Sterimol/B2: 2.98291	Sterimol/B3: 4.87974
Sterimol/B4: 4.90221	Sterimol/L: 14.0264

Surface and Volume Properties
Accessible surface: 435.596	Positive charged surface: 266.166	Negative charged surface: 169.43	Volume: 215.75
Hydrophobic surface: 334.709	Hydrophilic surface: 100.887

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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Ions/Tautomers related molecules

MMs00817569 CHEMBRIDGE-ZINC04978858	MMs00817570 CHEMBRIDGE-ZINC04978858	MMs00817567 CHEMBRIDGE-ZINC04978858
MMs00817568 CHEMBRIDGE-ZINC04978858