MMsINC Database Search


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MMsINC code: MMs00793945

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(=O)[O-])c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5676 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -4.80395	SlogP: 1.8966	Reactive groups: 0

Topological Properties
Globularity: 0.0194605	Sterimol/B1: 2.39052	Sterimol/B2: 4.69578	Sterimol/B3: 4.9068
Sterimol/B4: 5.20779	Sterimol/L: 19.2451

Surface and Volume Properties
Accessible surface: 593.289	Positive charged surface: 337.86	Negative charged surface: 255.429	Volume: 310.25
Hydrophobic surface: 384.922	Hydrophilic surface: 208.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00793944
CHEMBRIDGE-ZINC04825610