MMsINC Database Search


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MMsINC code: MMs02498643

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C(C2C(C(OC2=O)c2ccc(OC)cc2)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H18O6/c1-23-13-7-3-11(4-8-13)17-15-16(20(22)25-17)18(26-19(15)21)12-5-9-14(24-2)10-6-12/h3-10,15-18H,1-2H3/t15-,16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1881 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -3.85408	SlogP: 3.0232	Reactive groups: 0

Topological Properties
Globularity: 0.0778562	Sterimol/B1: 2.05531	Sterimol/B2: 2.90536	Sterimol/B3: 4.38818
Sterimol/B4: 7.83948	Sterimol/L: 15.3968

Surface and Volume Properties
Accessible surface: 567.93	Positive charged surface: 380.001	Negative charged surface: 187.929	Volume: 319.875
Hydrophobic surface: 459.03	Hydrophilic surface: 108.9

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

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.