MMsINC Database Search


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MMsINC code: MMs02240934

Type: Ionized
Formula: C₁₈H₁₃O₄-

SMILES:

O1c2c(cccc2CCC(=O)[O-])C(=O)C=C1c1ccccc1

InChI:

InChI=1/C18H14O4/c19-15-11-16(12-5-2-1-3-6-12)22-18-13(9-10-17(20)21)7-4-8-14(15)18/h1-8,11H,9-10H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0158 kcal/mol

Physical Properties
Molecular Weight: 293.298 g/mol	logS: -4.72173	SlogP: 1.98527	Reactive groups: 1

Topological Properties
Globularity: 0.0817735	Sterimol/B1: 3.09304	Sterimol/B2: 3.77996	Sterimol/B3: 5.60075
Sterimol/B4: 6.70444	Sterimol/L: 13.8113

Surface and Volume Properties
Accessible surface: 518.077	Positive charged surface: 262.467	Negative charged surface: 255.61	Volume: 275.875
Hydrophobic surface: 378.762	Hydrophilic surface: 139.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02240933
NCID-ZINC01584240