MMsINC Database Search


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MMsINC code: MMs00641073

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1C=C(Oc2ccc(OC)cc2)C(=O)c2c1cc(OC(C(OC)=O)C)cc2

InChI:

InChI=1/C20H18O7/c1-12(20(22)24-3)26-15-8-9-16-17(10-15)25-11-18(19(16)21)27-14-6-4-13(23-2)5-7-14/h4-12H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.316 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -5.13667	SlogP: 3.131	Reactive groups: 1

Topological Properties
Globularity: 0.0434478	Sterimol/B1: 2.35221	Sterimol/B2: 4.05342	Sterimol/B3: 5.25012
Sterimol/B4: 6.56922	Sterimol/L: 19.7131

Surface and Volume Properties
Accessible surface: 644.643	Positive charged surface: 417.133	Negative charged surface: 227.509	Volume: 335.125
Hydrophobic surface: 527.701	Hydrophilic surface: 116.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.