MMsINC Database Search


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MMsINC code: MMs02590415

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(CC)c1ccccc1\C=C\C(=O)c1cc(cc(C)c1O)C

InChI:

InChI=1/C19H20O3/c1-4-22-18-8-6-5-7-15(18)9-10-17(20)16-12-13(2)11-14(3)19(16)21/h5-12,21H,4H2,1-3H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8193 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.61354	SlogP: 4.30384	Reactive groups: 1

Topological Properties
Globularity: 0.00905125	Sterimol/B1: 1.969	Sterimol/B2: 2.40067	Sterimol/B3: 2.54711
Sterimol/B4: 8.35418	Sterimol/L: 16.4143

Surface and Volume Properties
Accessible surface: 584.799	Positive charged surface: 354.516	Negative charged surface: 230.283	Volume: 303.5
Hydrophobic surface: 495.79	Hydrophilic surface: 89.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.