MMsINC Database Search


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MMsINC code: MMs01744188

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(c(O)c(CC=C(C)C)c(O)c2)C(=O)CC1c1ccccc1

InChI:

InChI=1/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5434 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.63389	SlogP: 4.40847	Reactive groups: 0

Topological Properties
Globularity: 0.0647762	Sterimol/B1: 2.46518	Sterimol/B2: 3.30907	Sterimol/B3: 4.89444
Sterimol/B4: 5.97304	Sterimol/L: 17.6322

Surface and Volume Properties
Accessible surface: 572.273	Positive charged surface: 357.022	Negative charged surface: 215.25	Volume: 317.25
Hydrophobic surface: 459.283	Hydrophilic surface: 112.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.