MMsINC Database Search


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MMsINC code: MMs03943844

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

O1C(=O)C(c2cc(-c3ccccc3)c(C(OCC)=O)c(O)c2)=C(O)C=C1C

InChI:

InChI=1/C21H18O6/c1-3-26-20(24)19-15(13-7-5-4-6-8-13)10-14(11-17(19)23)18-16(22)9-12(2)27-21(18)25/h4-11,22-23H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.521 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -5.77725	SlogP: 3.9656	Reactive groups: 0

Topological Properties
Globularity: 0.085139	Sterimol/B1: 2.24469	Sterimol/B2: 2.8887	Sterimol/B3: 5.2159
Sterimol/B4: 8.00958	Sterimol/L: 17.2099

Surface and Volume Properties
Accessible surface: 630.283	Positive charged surface: 378.201	Negative charged surface: 248.8	Volume: 339.125
Hydrophobic surface: 445.633	Hydrophilic surface: 184.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.