MMsINC Database Search


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MMsINC code: MMs00867718

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(OCCC)=O)cc2

InChI:

InChI=1/C21H20O6/c1-4-7-24-21(23)27-15-5-6-17-18(11-15)25-12-19(20(17)22)26-16-9-13(2)8-14(3)10-16/h5-6,8-12H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3328 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -6.20033	SlogP: 4.72434	Reactive groups: 1

Topological Properties
Globularity: 0.0614032	Sterimol/B1: 2.60793	Sterimol/B2: 3.92607	Sterimol/B3: 4.96741
Sterimol/B4: 7.30783	Sterimol/L: 20.3435

Surface and Volume Properties
Accessible surface: 666.026	Positive charged surface: 402.16	Negative charged surface: 263.866	Volume: 347
Hydrophobic surface: 546.504	Hydrophilic surface: 119.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.