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MMsINC code: MMs00799107

Type: Ionized
Formula: C₁₉H₁₈NO₅-

SMILES:

O(C(=O)C)c1cc(C(=O)[O-])c(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C19H19NO5/c1-3-15(13-7-5-4-6-8-13)18(22)20-17-10-9-14(25-12(2)21)11-16(17)19(23)24/h4-11,15H,3H2,1-2H3,(H,20,22)(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1738 kcal/mol

Physical Properties
Molecular Weight: 340.355 g/mol	logS: -4.7167	SlogP: 2.1077	Reactive groups: 0

Topological Properties
Globularity: 0.0940071	Sterimol/B1: 2.3607	Sterimol/B2: 2.86442	Sterimol/B3: 5.31021
Sterimol/B4: 7.26252	Sterimol/L: 16.6423

Surface and Volume Properties
Accessible surface: 609.792	Positive charged surface: 332.675	Negative charged surface: 277.117	Volume: 325.25
Hydrophobic surface: 446.292	Hydrophilic surface: 163.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00799106
CHEMBRIDGE-ZINC04841859