MMsINC Database Search


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MMsINC code: MMs03331857

Type: Ionized
Formula: C₂₀H₁₇O₆-

SMILES:

O1c2c(C(=CC1=O)CCC(=O)[O-])c(OC)cc(OCc1ccccc1)c2

InChI:

InChI=1/C20H18O6/c1-24-16-10-15(25-12-13-5-3-2-4-6-13)11-17-20(16)14(7-8-18(21)22)9-19(23)26-17/h2-6,9-11H,7-8,12H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2661 kcal/mol

Physical Properties
Molecular Weight: 353.35 g/mol	logS: -4.66938	SlogP: 2.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0483072	Sterimol/B1: 2.11033	Sterimol/B2: 3.33771	Sterimol/B3: 3.9852
Sterimol/B4: 9.17821	Sterimol/L: 18.2135

Surface and Volume Properties
Accessible surface: 601.427	Positive charged surface: 345.229	Negative charged surface: 256.198	Volume: 328
Hydrophobic surface: 434.375	Hydrophilic surface: 167.052

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

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Parent related molecule:

MMs03331856
PUBCHEM-ZINC05639608