MMsINC Database Search


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MMsINC code: MMs00859573

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(C(OC)=O)C)cc2

InChI:

InChI=1/C20H18O6/c1-12-5-4-6-14(9-12)26-18-11-24-17-10-15(7-8-16(17)19(18)21)25-13(2)20(22)23-3/h4-11,13H,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.895 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.56021	SlogP: 3.43082	Reactive groups: 1

Topological Properties
Globularity: 0.0586317	Sterimol/B1: 2.28595	Sterimol/B2: 2.50096	Sterimol/B3: 5.52517
Sterimol/B4: 7.93727	Sterimol/L: 18.1345

Surface and Volume Properties
Accessible surface: 615.628	Positive charged surface: 375.479	Negative charged surface: 240.149	Volume: 329.625
Hydrophobic surface: 509.115	Hydrophilic surface: 106.513

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