MMsINC Database Search


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MMsINC code: MMs02044470

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1c2c(cc(OCC(OC(C)(C)C)=O)cc2)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.703 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.36945	SlogP: 4.2654	Reactive groups: 1

Topological Properties
Globularity: 0.0248565	Sterimol/B1: 2.80028	Sterimol/B2: 3.39996	Sterimol/B3: 4.38051
Sterimol/B4: 6.57608	Sterimol/L: 22.321

Surface and Volume Properties
Accessible surface: 689.434	Positive charged surface: 439.018	Negative charged surface: 250.417	Volume: 379.875
Hydrophobic surface: 536.273	Hydrophilic surface: 153.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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.