MMsINC Database Search


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MMsINC code: MMs02690558

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(CC(OCC(=O)c1ccc(cc1)C)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H20O4/c1-13-4-7-16(8-5-13)18(20)11-23-19(21)12-22-17-9-6-14(2)15(3)10-17/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1354 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.36444	SlogP: 3.41676	Reactive groups: 1

Topological Properties
Globularity: 0.00534431	Sterimol/B1: 2.51224	Sterimol/B2: 2.51483	Sterimol/B3: 3.54105
Sterimol/B4: 4.71138	Sterimol/L: 20.917

Surface and Volume Properties
Accessible surface: 614.644	Positive charged surface: 357.843	Negative charged surface: 256.802	Volume: 315.875
Hydrophobic surface: 524.151	Hydrophilic surface: 90.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.