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MMsINC code: MMs02443106

Type: Ionized
Formula: C₁₈H₁₃O₆-

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1CCCC(=O)[O-]

InChI:

InChI=1/C18H14O6/c19-12-8-9(4-3-7-13(20)21)16(22)15-14(12)17(23)10-5-1-2-6-11(10)18(15)24/h1-2,5-6,8,19,22H,3-4,7H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7689 kcal/mol

Physical Properties
Molecular Weight: 325.296 g/mol	logS: -3.53611	SlogP: 0.94577	Reactive groups: 0

Topological Properties
Globularity: 0.0364518	Sterimol/B1: 3.6012	Sterimol/B2: 3.73897	Sterimol/B3: 4.15837
Sterimol/B4: 5.55578	Sterimol/L: 17.491

Surface and Volume Properties
Accessible surface: 527.894	Positive charged surface: 286.872	Negative charged surface: 241.022	Volume: 281.75
Hydrophobic surface: 313.05	Hydrophilic surface: 214.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02443105
NCID-ZINC05120898