MMsINC Database Search


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MMsINC code: MMs03486751

Type: Ionized
Formula: C₁₈H₁₂O₆-2

SMILES:

o1c2c(cc(OCc3ccc(cc3)C(=O)[O-])cc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C18H14O6/c1-10-16(18(21)22)14-8-13(6-7-15(14)24-10)23-9-11-2-4-12(5-3-11)17(19)20/h2-8H,9H2,1H3,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4819 kcal/mol

Physical Properties
Molecular Weight: 324.288 g/mol	logS: -5.42158	SlogP: 1.31362	Reactive groups: 0

Topological Properties
Globularity: 0.0194598	Sterimol/B1: 2.75733	Sterimol/B2: 2.87973	Sterimol/B3: 4.71757
Sterimol/B4: 4.7836	Sterimol/L: 18.3587

Surface and Volume Properties
Accessible surface: 560.205	Positive charged surface: 262.384	Negative charged surface: 291.788	Volume: 286.75
Hydrophobic surface: 367.361	Hydrophilic surface: 192.844

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

search links for this molecule:

Parent related molecule:

MMs03486750
PUBCHEM-ZINC06008359