MMsINC Database Search


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MMsINC code: MMs02181479

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O(C(C)(C)C)C(=O)C(C(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22O3/c1-20(2,3)23-19(22)18(16-12-8-5-9-13-16)17(21)14-15-10-6-4-7-11-15/h4-13,18H,14H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0238 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -4.84499	SlogP: 3.92367	Reactive groups: 1

Topological Properties
Globularity: 0.123786	Sterimol/B1: 2.17527	Sterimol/B2: 3.50292	Sterimol/B3: 4.25894
Sterimol/B4: 9.59211	Sterimol/L: 15.3408

Surface and Volume Properties
Accessible surface: 589.142	Positive charged surface: 361.474	Negative charged surface: 227.668	Volume: 320
Hydrophobic surface: 507.923	Hydrophilic surface: 81.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.