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MMsINC code: MMs01793273

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O1c2c(ccc(OCC(=O)NC(C(O)=O)c3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C20H17NO6/c1-12-9-18(23)27-16-10-14(7-8-15(12)16)26-11-17(22)21-19(20(24)25)13-5-3-2-4-6-13/h2-10,19H,11H2,1H3,(H,21,22)(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.711 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -5.08809	SlogP: 2.4253	Reactive groups: 0

Topological Properties
Globularity: 0.0322103	Sterimol/B1: 2.52389	Sterimol/B2: 3.68534	Sterimol/B3: 3.93031
Sterimol/B4: 6.27303	Sterimol/L: 18.8989

Surface and Volume Properties
Accessible surface: 631.96	Positive charged surface: 340.761	Negative charged surface: 291.199	Volume: 330.5
Hydrophobic surface: 435.386	Hydrophilic surface: 196.574

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

MMs01793274
IBS-ZINC02132681