MMsINC Database Search


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MMsINC code: MMs02425395

Type: Ionized
Formula: C₁₈H₁₉O₆-

SMILES:

OC(C(c1ccccc1)c1ccccc1)C(O)C(O)C(O)C(=O)[O-]

InChI:

InChI=1/C18H20O6/c19-14(15(20)16(21)17(22)18(23)24)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,19-22H,(H,23,24)/p-1/t14-,15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2073 kcal/mol

Physical Properties
Molecular Weight: 331.344 g/mol	logS: -2.5085	SlogP: -0.988	Reactive groups: 0

Topological Properties
Globularity: 0.134804	Sterimol/B1: 2.54046	Sterimol/B2: 3.2677	Sterimol/B3: 3.92229
Sterimol/B4: 8.88814	Sterimol/L: 15.0949

Surface and Volume Properties
Accessible surface: 554.771	Positive charged surface: 301.71	Negative charged surface: 253.061	Volume: 309.125
Hydrophobic surface: 368.524	Hydrophilic surface: 186.247

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02425394
NCID-ZINC04991703