MMsINC Database Search


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MMsINC code: MMs00833859

Type: Ionized
Formula: C₁₈H₁₃O₇-

SMILES:

O1C=C(Oc2ccc(OC)cc2)C(=O)c2c1cc(OCC(=O)[O-])cc2

InChI:

InChI=1/C18H14O7/c1-22-11-2-4-12(5-3-11)25-16-9-24-15-8-13(23-10-17(19)20)6-7-14(15)18(16)21/h2-9H,10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5666 kcal/mol

Physical Properties
Molecular Weight: 341.295 g/mol	logS: -4.65758	SlogP: 1.3194	Reactive groups: 1

Topological Properties
Globularity: 0.04051	Sterimol/B1: 2.57882	Sterimol/B2: 2.61117	Sterimol/B3: 3.91235
Sterimol/B4: 6.28311	Sterimol/L: 19.6161

Surface and Volume Properties
Accessible surface: 585.827	Positive charged surface: 327.333	Negative charged surface: 258.494	Volume: 298.875
Hydrophobic surface: 433.653	Hydrophilic surface: 152.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00833858
CHEMDIV-ZINC00120943