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MMsINC code: MMs01916257

Type: Ionized
Formula: C₁₈H₁₄NO₅-

SMILES:

O1C(Cc2c(cccc2)C1=O)(C(=O)Nc1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C18H15NO5/c1-18(10-12-4-2-3-5-14(12)16(22)24-18)17(23)19-13-8-6-11(7-9-13)15(20)21/h2-9H,10H2,1H3,(H,19,23)(H,20,21)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0486 kcal/mol

Physical Properties
Molecular Weight: 324.312 g/mol	logS: -4.50397	SlogP: 1.16037	Reactive groups: 0

Topological Properties
Globularity: 0.0329666	Sterimol/B1: 1.969	Sterimol/B2: 3.78509	Sterimol/B3: 4.70137
Sterimol/B4: 4.78301	Sterimol/L: 17.9758

Surface and Volume Properties
Accessible surface: 553.583	Positive charged surface: 271.672	Negative charged surface: 281.912	Volume: 292.75
Hydrophobic surface: 368.409	Hydrophilic surface: 185.174

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

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Parent related molecule:

MMs01916256
IBS-ZINC05032264