MMsINC Database Search


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MMsINC code: MMs03107105

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)CCCOc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.555 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -5.80194	SlogP: 4.01684	Reactive groups: 1

Topological Properties
Globularity: 0.00494664	Sterimol/B1: 2.37665	Sterimol/B2: 2.51193	Sterimol/B3: 3.31546
Sterimol/B4: 6.81213	Sterimol/L: 23.9281

Surface and Volume Properties
Accessible surface: 720.463	Positive charged surface: 463.788	Negative charged surface: 256.675	Volume: 381
Hydrophobic surface: 605.885	Hydrophilic surface: 114.578

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.