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MMsINC code: MMs02362147

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O1C(CO)C(O)C(O)C([O-])C1n1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H18NO5/c20-9-14-15(21)16(22)17(23)18(24-14)19-12-7-3-1-5-10(12)11-6-2-4-8-13(11)19/h1-8,14-18,20-22H,9H2/q-1/t14-,15-,16-,17+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.661 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -2.84904	SlogP: 1.3006	Reactive groups: 0

Topological Properties
Globularity: 0.155646	Sterimol/B1: 2.50434	Sterimol/B2: 3.47391	Sterimol/B3: 4.13115
Sterimol/B4: 9.31018	Sterimol/L: 12.9815

Surface and Volume Properties
Accessible surface: 505.258	Positive charged surface: 283.664	Negative charged surface: 213.789	Volume: 300.75
Hydrophobic surface: 375.837	Hydrophilic surface: 129.421

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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:

MMs02362146
NCID-ZINC01751059