MMsINC Database Search


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MMsINC code: MMs03173086

Type: Neutral
Formula: C₁₉H₁₈O

SMILES:

O=C1/C(/CCC1Cc1ccccc1)=C\c1ccccc1

InChI:

InChI=1/C19H18O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13,18H,11-12,14H2/b17-13+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1083 kcal/mol

Physical Properties
Molecular Weight: 262.352 g/mol	logS: -4.02358	SlogP: 4.29177	Reactive groups: 1

Topological Properties
Globularity: 0.0459363	Sterimol/B1: 2.29541	Sterimol/B2: 3.16193	Sterimol/B3: 4.18422
Sterimol/B4: 5.85859	Sterimol/L: 16.1934

Surface and Volume Properties
Accessible surface: 517.582	Positive charged surface: 305.49	Negative charged surface: 212.092	Volume: 277.75
Hydrophobic surface: 497.768	Hydrophilic surface: 19.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.