MMsINC Database Search


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MMsINC code: MMs02251290

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2cc(ccc2OC1)C(OC(=O)CCc1ccccc1)CC=C

InChI:

InChI=1/C20H20O4/c1-2-6-17(16-10-11-18-19(13-16)23-14-22-18)24-20(21)12-9-15-7-4-3-5-8-15/h2-5,7-8,10-11,13,17H,1,6,9,12,14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4886 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.1246	SlogP: 4.30397	Reactive groups: 1

Topological Properties
Globularity: 0.0617402	Sterimol/B1: 2.097	Sterimol/B2: 3.73009	Sterimol/B3: 3.8471
Sterimol/B4: 8.68883	Sterimol/L: 18.4863

Surface and Volume Properties
Accessible surface: 605.389	Positive charged surface: 380.413	Negative charged surface: 224.976	Volume: 320.25
Hydrophobic surface: 493.2	Hydrophilic surface: 112.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.