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MMsINC code: MMs00498059

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

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

InChI:

InChI=1/C18H19NO5/c1-23-14-7-3-12(4-8-14)16(11-17(20)21)19-18(22)13-5-9-15(24-2)10-6-13/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6786 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -3.53788	SlogP: 1.4104	Reactive groups: 0

Topological Properties
Globularity: 0.108936	Sterimol/B1: 2.30397	Sterimol/B2: 2.72983	Sterimol/B3: 5.20565
Sterimol/B4: 8.39914	Sterimol/L: 17.2935

Surface and Volume Properties
Accessible surface: 592.457	Positive charged surface: 372.194	Negative charged surface: 220.263	Volume: 314.375
Hydrophobic surface: 453.337	Hydrophilic surface: 139.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00498058
CHEMBLOCK-ZINC00104850