MMsINC Database Search


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MMsINC code: MMs02568439

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

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

InChI:

InChI=1/C23H24O6/c1-5-8-26-23(25)16(4)28-17-6-7-19-20(12-17)27-13-21(22(19)24)29-18-10-14(2)9-15(3)11-18/h6-7,9-13,16H,5,8H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.168 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.56311	SlogP: 4.51944	Reactive groups: 1

Topological Properties
Globularity: 0.0641891	Sterimol/B1: 2.53495	Sterimol/B2: 3.95443	Sterimol/B3: 5.38581
Sterimol/B4: 8.28944	Sterimol/L: 20.5917

Surface and Volume Properties
Accessible surface: 723.781	Positive charged surface: 446.618	Negative charged surface: 277.163	Volume: 381
Hydrophobic surface: 596.724	Hydrophilic surface: 127.057

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.