MMsINC Database Search


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MMsINC code: MMs01598144

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)c1[nH]c(C)c(C(OC)=O)c1C

InChI:

InChI=1/C20H19NO7/c1-10-17(19(23)26-4)11(2)21-18(10)20(24)27-9-12-7-16(22)28-15-8-13(25-3)5-6-14(12)15/h5-8,21H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6475 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -4.45877	SlogP: 2.58614	Reactive groups: 0

Topological Properties
Globularity: 0.0103139	Sterimol/B1: 1.969	Sterimol/B2: 2.84791	Sterimol/B3: 3.45265
Sterimol/B4: 8.44653	Sterimol/L: 20.9816

Surface and Volume Properties
Accessible surface: 659.282	Positive charged surface: 419.474	Negative charged surface: 239.808	Volume: 347.5
Hydrophobic surface: 485.528	Hydrophilic surface: 173.754

Pharmacophoric Properties
Hydrogen bond donors: 1	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.