MMsINC Database Search


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MMsINC code: MMs01430974

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

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

InChI:

InChI=1/C19H20O5/c1-3-23-17-10-8-15(9-11-17)18(21)13(2)24-19(22)16-6-4-14(12-20)5-7-16/h4-11,13,20H,3,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9677 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.34168	SlogP: 3.2722	Reactive groups: 0

Topological Properties
Globularity: 0.0340099	Sterimol/B1: 2.50053	Sterimol/B2: 3.2916	Sterimol/B3: 5.10894
Sterimol/B4: 5.35531	Sterimol/L: 21.107

Surface and Volume Properties
Accessible surface: 616.996	Positive charged surface: 379.469	Negative charged surface: 237.527	Volume: 315.875
Hydrophobic surface: 443.106	Hydrophilic surface: 173.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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.