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MMsINC code: MMs01875428

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O1CCN(CC1)Cc1c(O)c2c(cc1O)C(=O)c1c(C2=O)c(O)cc(c1)C

InChI:

InChI=1/C20H19NO6/c1-10-6-11-16(15(23)7-10)20(26)17-12(18(11)24)8-14(22)13(19(17)25)9-21-2-4-27-5-3-21/h6-8,22-23,25H,2-5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.978 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -3.436	SlogP: 1.98582	Reactive groups: 0

Topological Properties
Globularity: 0.0652879	Sterimol/B1: 2.85526	Sterimol/B2: 4.64604	Sterimol/B3: 4.70948
Sterimol/B4: 4.94565	Sterimol/L: 17.4899

Surface and Volume Properties
Accessible surface: 580.37	Positive charged surface: 407.002	Negative charged surface: 173.368	Volume: 329.125
Hydrophobic surface: 393.983	Hydrophilic surface: 186.387

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs01875429
IBS-ZINC04028026