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PUBCHEM-ZINC04654761

MMsINC code: MMs03147343

Type: Ionized
Formula: C₂₀H₁₃O₇-

SMILES:

OC1(Cc2c(c3c(cc2)C(=O)c2c(cccc2O)C3=O)C(=O)C1C(=O)[O-])C

InChI:

InChI=1/C20H14O7/c1-20(27)7-8-5-6-10-14(12(8)18(24)15(20)19(25)26)17(23)9-3-2-4-11(21)13(9)16(10)22/h2-6,15,21,27H,7H2,1H3,(H,25,26)/p-1/t15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2451 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.317 g/mol	logS: -4.14927	SlogP: 0.02347	Reactive groups: 0

Topological Properties
Globularity: 0.062536	Sterimol/B1: 2.08988	Sterimol/B2: 4.66193	Sterimol/B3: 5.43733
Sterimol/B4: 5.69003	Sterimol/L: 15.1441

Surface and Volume Properties
Accessible surface: 532.617	Positive charged surface: 270.016	Negative charged surface: 262.601	Volume: 308.375
Hydrophobic surface: 296.447	Hydrophilic surface: 236.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03147342
PUBCHEM-ZINC04654761