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MMsINC code: MMs02340522

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(C)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C18H19NO5/c1-23-15-9-7-13(8-10-15)11-16(17(20)21)19-18(22)24-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5661 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -3.74387	SlogP: 1.54897	Reactive groups: 0

Topological Properties
Globularity: 0.0697447	Sterimol/B1: 2.48475	Sterimol/B2: 3.17575	Sterimol/B3: 4.39889
Sterimol/B4: 9.04446	Sterimol/L: 17.6341

Surface and Volume Properties
Accessible surface: 603.501	Positive charged surface: 367.638	Negative charged surface: 235.863	Volume: 312.125
Hydrophobic surface: 462.916	Hydrophilic surface: 140.585

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

search links for this molecule:

Parent related molecule:

MMs02340521
NCID-ZINC01714256