MMsINC Database Search


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MMsINC code: MMs02252262

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C(CC(O)=O)CC(O)=O

InChI:

InChI=1/C19H20O6/c1-24-17-9-14(15(10-18(20)21)11-19(22)23)7-8-16(17)25-12-13-5-3-2-4-6-13/h2-9,15H,10-12H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0689 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -2.91865	SlogP: 3.5736	Reactive groups: 0

Topological Properties
Globularity: 0.120436	Sterimol/B1: 2.30096	Sterimol/B2: 2.30689	Sterimol/B3: 6.813
Sterimol/B4: 7.3762	Sterimol/L: 17.9572

Surface and Volume Properties
Accessible surface: 610.075	Positive charged surface: 393.261	Negative charged surface: 216.814	Volume: 324.125
Hydrophobic surface: 420.351	Hydrophilic surface: 189.724

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02252263
NCID-ZINC01598799