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MMsINC code: MMs02220339

Type: Ionized
Formula: C₁₈H₁₂O₄-2

SMILES:

O=C([O-])c1c2C3c4c(C(CC3)c2ccc1)cccc4C(=O)[O-]

InChI:

InChI=1/C18H14O4/c19-17(20)13-5-1-3-10-9-7-8-12(15(10)13)16-11(9)4-2-6-14(16)18(21)22/h1-6,9,12H,7-8H2,(H,19,20)(H,21,22)/p-2/t9-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.377 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -5.36024	SlogP: 0.7846	Reactive groups: 0

Topological Properties
Globularity: 0.322286	Sterimol/B1: 2.097	Sterimol/B2: 3.28171	Sterimol/B3: 5.46374
Sterimol/B4: 6.05488	Sterimol/L: 11.4036

Surface and Volume Properties
Accessible surface: 479.938	Positive charged surface: 226.012	Negative charged surface: 253.927	Volume: 265.5
Hydrophobic surface: 325.17	Hydrophilic surface: 154.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

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Parent related molecule:

MMs02220338
NCID-ZINC01557066