MMsINC Database Search


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MMsINC code: MMs02813981

Type: Neutral
Formula: C₁₉H₂₀O

SMILES:

OC(\C=C\C=C\c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14,19-20H,15-16H2/b13-7+,14-8+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5736 kcal/mol

Physical Properties
Molecular Weight: 264.368 g/mol	logS: -4.82558	SlogP: 4.24967	Reactive groups: 0

Topological Properties
Globularity: 0.0508729	Sterimol/B1: 3.08188	Sterimol/B2: 3.1672	Sterimol/B3: 4.97122
Sterimol/B4: 5.40022	Sterimol/L: 18.6203

Surface and Volume Properties
Accessible surface: 572.624	Positive charged surface: 319.151	Negative charged surface: 253.473	Volume: 293.625
Hydrophobic surface: 527.901	Hydrophilic surface: 44.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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.