MMsINC Database Search


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MMsINC code: MMs01998020

Type: Ionized
Formula: C₁₈H₁₄NO₅-

SMILES:

O1C(Cc2c(cccc2)C1=O)(C(=O)Nc1ccccc1C(=O)[O-])C

InChI:

InChI=1/C18H15NO5/c1-18(10-11-6-2-3-7-12(11)16(22)24-18)17(23)19-14-9-5-4-8-13(14)15(20)21/h2-9H,10H2,1H3,(H,19,23)(H,20,21)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5346 kcal/mol

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

Topological Properties
Globularity: 0.177332	Sterimol/B1: 2.28986	Sterimol/B2: 2.62283	Sterimol/B3: 5.6698
Sterimol/B4: 7.38746	Sterimol/L: 13.8425

Surface and Volume Properties
Accessible surface: 529.867	Positive charged surface: 266.573	Negative charged surface: 263.294	Volume: 291.875
Hydrophobic surface: 376.653	Hydrophilic surface: 153.214

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

search links for this molecule:

Parent related molecule:

MMs01998019
IFLAB-ZINC02709872