MMsINC Database Search


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MMsINC code: MMs00302288

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

o1c2c(c(C)c1C(OC)=O)C(=O)CC(C2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20O6/c1-10-17-13(20)7-12(9-16(17)25-18(10)19(21)24-4)11-5-6-14(22-2)15(8-11)23-3/h5-6,8,12H,7,9H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2476 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -4.00696	SlogP: 3.30449	Reactive groups: 0

Topological Properties
Globularity: 0.108641	Sterimol/B1: 2.4549	Sterimol/B2: 2.94192	Sterimol/B3: 6.02979
Sterimol/B4: 6.04912	Sterimol/L: 17.9243

Surface and Volume Properties
Accessible surface: 605.508	Positive charged surface: 454.846	Negative charged surface: 150.662	Volume: 322.625
Hydrophobic surface: 503.184	Hydrophilic surface: 102.324

Pharmacophoric Properties
Hydrogen bond donors: 0	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.