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MMsINC code: MMs02891070

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(O)=O)C(=O)N(C)C

InChI:

InChI=1/C20H19NO7/c1-21(2)17(22)15(27-19(25)13-9-5-3-6-10-13)16(18(23)24)28-20(26)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3,(H,23,24)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8844 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -4.0051	SlogP: 1.6104	Reactive groups: 0

Topological Properties
Globularity: 0.0716073	Sterimol/B1: 2.1624	Sterimol/B2: 2.41197	Sterimol/B3: 5.11324
Sterimol/B4: 8.00838	Sterimol/L: 18.7674

Surface and Volume Properties
Accessible surface: 629.984	Positive charged surface: 367.601	Negative charged surface: 262.383	Volume: 348.75
Hydrophobic surface: 479.905	Hydrophilic surface: 150.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02891071
PUBCHEM-ZINC02512187