MMsINC Database Search


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MMsINC code: MMs02553410

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(C=CC1(C)C)c1OCC(C(=O)c1cc2)c1ccc(OC)cc1

InChI:

InChI=1/C21H20O4/c1-21(2)11-10-15-18(25-21)9-8-16-19(22)17(12-24-20(15)16)13-4-6-14(23-3)7-5-13/h4-11,17H,12H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.651 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -4.97634	SlogP: 4.2383	Reactive groups: 0

Topological Properties
Globularity: 0.115453	Sterimol/B1: 3.7045	Sterimol/B2: 4.59031	Sterimol/B3: 4.87772
Sterimol/B4: 6.19812	Sterimol/L: 14.9691

Surface and Volume Properties
Accessible surface: 573.949	Positive charged surface: 385.007	Negative charged surface: 188.942	Volume: 325.75
Hydrophobic surface: 474.411	Hydrophilic surface: 99.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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.