MMsINC Database Search


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MMsINC code: MMs03321002

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2cc(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C21H20O6/c1-12(22)10-15(13-8-9-17(25-2)18(11-13)26-3)19-20(23)14-6-4-5-7-16(14)27-21(19)24/h4-9,11,15,23H,10H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.847 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -4.47999	SlogP: 3.6548	Reactive groups: 1

Topological Properties
Globularity: 0.334133	Sterimol/B1: 2.01492	Sterimol/B2: 4.27331	Sterimol/B3: 5.25799
Sterimol/B4: 9.18964	Sterimol/L: 14.58

Surface and Volume Properties
Accessible surface: 610.075	Positive charged surface: 410.517	Negative charged surface: 199.559	Volume: 339.25
Hydrophobic surface: 495.342	Hydrophilic surface: 114.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.