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MMsINC code: MMs03265364

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O=C(\C=C(/O)\C)C1CCc2c(C1)cccc2

InChI:

InChI=1/C14H16O2/c1-10(15)8-14(16)13-7-6-11-4-2-3-5-12(11)9-13/h2-5,8,13,15H,6-7,9H2,1H3/b10-8-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.348 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -2.39409	SlogP: 2.82234	Reactive groups: 1

Topological Properties
Globularity: 0.0676538	Sterimol/B1: 2.42987	Sterimol/B2: 3.40691	Sterimol/B3: 3.86364
Sterimol/B4: 4.98387	Sterimol/L: 14.6704

Surface and Volume Properties
Accessible surface: 443.17	Positive charged surface: 272.361	Negative charged surface: 170.808	Volume: 221.875
Hydrophobic surface: 388.039	Hydrophilic surface: 55.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03265366 PUBCHEM-ZINC05423711	MMs03265367 PUBCHEM-ZINC05423711	MMs03265365 PUBCHEM-ZINC05423711
MMs03265368 PUBCHEM-ZINC05423711