MMsINC Database Search


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MMsINC code: MMs02690621

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

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

InChI:

InChI=1/C19H20O4/c1-13-4-8-16(9-5-13)19(21)14(2)23-18(20)12-15-6-10-17(22-3)11-7-15/h4-11,14H,12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4072 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.77884	SlogP: 3.36069	Reactive groups: 1

Topological Properties
Globularity: 0.0556772	Sterimol/B1: 2.50218	Sterimol/B2: 3.35022	Sterimol/B3: 3.7855
Sterimol/B4: 6.4629	Sterimol/L: 18.7707

Surface and Volume Properties
Accessible surface: 605.315	Positive charged surface: 379.642	Negative charged surface: 225.673	Volume: 311.75
Hydrophobic surface: 514.879	Hydrophilic surface: 90.436

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.