MMsINC Database Search


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MMsINC code: MMs00849298

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(CC(O)CNC(=O)c1ccccc1C(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C18H19NO5/c1-12-5-4-6-14(9-12)24-11-13(20)10-19-17(21)15-7-2-3-8-16(15)18(22)23/h2-9,13,20H,10-11H2,1H3,(H,19,21)(H,22,23)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.536 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -3.87696	SlogP: 0.52822	Reactive groups: 0

Topological Properties
Globularity: 0.0401457	Sterimol/B1: 3.00944	Sterimol/B2: 3.07721	Sterimol/B3: 4.16457
Sterimol/B4: 6.39136	Sterimol/L: 17.7264

Surface and Volume Properties
Accessible surface: 599.695	Positive charged surface: 340.285	Negative charged surface: 259.41	Volume: 308.25
Hydrophobic surface: 455.406	Hydrophilic surface: 144.289

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00849297
CHEMDIV-ZINC00303590