MMsINC Database Search


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MMsINC code: MMs03247937

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O1c2c(CC1C)cc(cc2)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C18H16O2/c1-13-11-16-12-14(8-10-18(16)20-13)7-9-17(19)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3/b9-7+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0098 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.52497	SlogP: 3.90607	Reactive groups: 1

Topological Properties
Globularity: 0.00783758	Sterimol/B1: 2.56136	Sterimol/B2: 3.29334	Sterimol/B3: 3.75828
Sterimol/B4: 4.60858	Sterimol/L: 17.8338

Surface and Volume Properties
Accessible surface: 521.49	Positive charged surface: 290.314	Negative charged surface: 231.176	Volume: 271
Hydrophobic surface: 452.032	Hydrophilic surface: 69.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.