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MMsINC code: MMs00766290

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

OC(=O)c1ccccc1NC(=O)CC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C18H17NO5/c20-16(19-15-9-5-4-8-14(15)18(23)24)10-13(11-17(21)22)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5402 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.01998	SlogP: 2.9719	Reactive groups: 0

Topological Properties
Globularity: 0.0964229	Sterimol/B1: 2.50563	Sterimol/B2: 3.45493	Sterimol/B3: 4.2733
Sterimol/B4: 9.381	Sterimol/L: 13.415

Surface and Volume Properties
Accessible surface: 557.909	Positive charged surface: 328.496	Negative charged surface: 229.414	Volume: 302.875
Hydrophobic surface: 358.009	Hydrophilic surface: 199.9

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00766291
CHEMBRIDGE-ZINC04200107