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MMsINC code: MMs02595225

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O1C(Nc2cc(ccc2)C(O)=O)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C17H15NO6/c1-22-12-7-6-11-13(14(12)23-2)17(21)24-15(11)18-10-5-3-4-9(8-10)16(19)20/h3-8,15,18H,1-2H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0915 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -3.4307	SlogP: 2.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0906161	Sterimol/B1: 2.00139	Sterimol/B2: 4.12936	Sterimol/B3: 4.50545
Sterimol/B4: 7.56777	Sterimol/L: 16.8592

Surface and Volume Properties
Accessible surface: 566.305	Positive charged surface: 369.707	Negative charged surface: 196.597	Volume: 294
Hydrophobic surface: 378.165	Hydrophilic surface: 188.14

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02595226
OTAVA-ZINC05375280