MMsINC Database Search


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MMsINC code: MMs02284517

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O1C(=O)C(CC1(COc1ccc2c(OC(=O)C(C)=C2C)c1C)C)=C

InChI:

InChI=1/C19H20O5/c1-10-8-19(5,24-17(10)20)9-22-15-7-6-14-11(2)12(3)18(21)23-16(14)13(15)4/h6-7H,1,8-9H2,2-5H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.005 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.60116	SlogP: 3.34802	Reactive groups: 0

Topological Properties
Globularity: 0.0449275	Sterimol/B1: 2.07224	Sterimol/B2: 3.65746	Sterimol/B3: 4.52584
Sterimol/B4: 7.14365	Sterimol/L: 17.2976

Surface and Volume Properties
Accessible surface: 580.753	Positive charged surface: 334.875	Negative charged surface: 245.878	Volume: 313.625
Hydrophobic surface: 412.323	Hydrophilic surface: 168.43

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.