MMsINC Database Search


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MMsINC code: MMs01480919

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

Oc1ccc(cc1)C(OC(C(=O)c1ccc(cc1)C(C)(C)C)C)=O

InChI:

InChI=1/C20H22O4/c1-13(24-19(23)15-7-11-17(21)12-8-15)18(22)14-5-9-16(10-6-14)20(2,3)4/h5-13,21H,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4305 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.8507	SlogP: 4.1179	Reactive groups: 0

Topological Properties
Globularity: 0.049509	Sterimol/B1: 2.1972	Sterimol/B2: 2.9509	Sterimol/B3: 5.02795
Sterimol/B4: 6.18502	Sterimol/L: 19.342

Surface and Volume Properties
Accessible surface: 606.148	Positive charged surface: 350.237	Negative charged surface: 255.911	Volume: 327.375
Hydrophobic surface: 421.825	Hydrophilic surface: 184.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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.