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MMsINC code: MMs00833996

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CC(=O)NC(Cc1ccc(O)cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H17NO5/c19-13-8-6-12(7-9-13)10-15(17(21)22)18-16(20)11-23-14-4-2-1-3-5-14/h1-9,15,19H,10-11H2,(H,18,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4463 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.07109	SlogP: 1.58307	Reactive groups: 0

Topological Properties
Globularity: 0.0847619	Sterimol/B1: 3.35691	Sterimol/B2: 4.00701	Sterimol/B3: 5.10587
Sterimol/B4: 7.25567	Sterimol/L: 15.0077

Surface and Volume Properties
Accessible surface: 575.445	Positive charged surface: 328.688	Negative charged surface: 246.757	Volume: 293.25
Hydrophobic surface: 394.017	Hydrophilic surface: 181.428

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00833997
CHEMDIV-ZINC00123511