MMsINC Database Search


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MMsINC code: MMs03418814

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

Oc1cc(O)c-2c(CCc3cc(O)c(O)cc-23)c1CC=C(C)C

InChI:

InChI=1/C19H20O4/c1-10(2)3-5-12-13-6-4-11-7-16(21)17(22)8-14(11)19(13)18(23)9-15(12)20/h3,7-9,20-23H,4-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.509 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.02822	SlogP: 3.78321	Reactive groups: 0

Topological Properties
Globularity: 0.0604808	Sterimol/B1: 2.87165	Sterimol/B2: 4.51852	Sterimol/B3: 4.56616
Sterimol/B4: 5.14231	Sterimol/L: 15.5717

Surface and Volume Properties
Accessible surface: 543.16	Positive charged surface: 351.452	Negative charged surface: 183.128	Volume: 300.125
Hydrophobic surface: 364.772	Hydrophilic surface: 178.388

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