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MMsINC code: MMs02852215

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O1c2cc(ccc2OC1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C

InChI:

InChI=1/C20H17NO6/c1-11-14(9-19(22)23)15-8-13(25-2)4-5-16(15)21(11)20(24)12-3-6-17-18(7-12)27-10-26-17/h3-8H,9-10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.755 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -4.07374	SlogP: 3.00259	Reactive groups: 0

Topological Properties
Globularity: 0.0853715	Sterimol/B1: 2.92261	Sterimol/B2: 4.01958	Sterimol/B3: 4.42418
Sterimol/B4: 9.19471	Sterimol/L: 15.7847

Surface and Volume Properties
Accessible surface: 601.797	Positive charged surface: 379.123	Negative charged surface: 219.915	Volume: 330.125
Hydrophobic surface: 418.624	Hydrophilic surface: 183.173

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02852216
PUBCHEM-ZINC02016092