MMsINC Database Search


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MMsINC code: MMs00521878

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1C2=C(C(CC1=O)c1ccc(OCC)cc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C20H16O5/c1-2-23-13-9-7-12(8-10-13)15-11-17(21)25-19-14-5-3-4-6-16(14)24-20(22)18(15)19/h3-10,15H,2,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4831 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -5.6868	SlogP: 3.4461	Reactive groups: 0

Topological Properties
Globularity: 0.0829566	Sterimol/B1: 2.54053	Sterimol/B2: 3.2236	Sterimol/B3: 4.41738
Sterimol/B4: 7.43884	Sterimol/L: 16.7053

Surface and Volume Properties
Accessible surface: 559.194	Positive charged surface: 336.182	Negative charged surface: 223.013	Volume: 305.875
Hydrophobic surface: 433.029	Hydrophilic surface: 126.165

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.