MMsINC Database Search


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MMsINC code: MMs02332899

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

O(C(=O)C)c1c2c(cc(cc2OC(=O)C)C)cc2c1c(OC(=O)C)ccc2

InChI:

InChI=1/C21H18O6/c1-11-8-16-10-15-6-5-7-17(25-12(2)22)19(15)21(27-14(4)24)20(16)18(9-11)26-13(3)23/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.953 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -6.67512	SlogP: 4.07732	Reactive groups: 0

Topological Properties
Globularity: 0.106814	Sterimol/B1: 3.63765	Sterimol/B2: 4.26085	Sterimol/B3: 5.99908
Sterimol/B4: 7.09276	Sterimol/L: 14.0011

Surface and Volume Properties
Accessible surface: 567.424	Positive charged surface: 295.152	Negative charged surface: 256.496	Volume: 337
Hydrophobic surface: 479.644	Hydrophilic surface: 87.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.