MMsINC Database Search


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MMsINC code: MMs01791022

Type: Ionized
Formula: C₂₀H₁₇O₇-

SMILES:

O1c2c(ccc(OCC(=O)[O-])c2)C(=O)C(Oc2ccc(OCC)cc2)=C1C

InChI:

InChI=1/C20H18O7/c1-3-24-13-4-6-14(7-5-13)27-20-12(2)26-17-10-15(25-11-18(21)22)8-9-16(17)19(20)23/h4-10H,3,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.396 kcal/mol

Physical Properties
Molecular Weight: 369.349 g/mol	logS: -5.29095	SlogP: 2.0996	Reactive groups: 1

Topological Properties
Globularity: 0.0606275	Sterimol/B1: 2.2043	Sterimol/B2: 3.04956	Sterimol/B3: 4.52045
Sterimol/B4: 8.60149	Sterimol/L: 20.1197

Surface and Volume Properties
Accessible surface: 644.14	Positive charged surface: 374.922	Negative charged surface: 269.217	Volume: 335.25
Hydrophobic surface: 483.656	Hydrophilic surface: 160.484

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:

MMs01791021
IBS-ZINC02124412