MMsINC Database Search


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MMsINC code: MMs03341132

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)COc1ccccc1C

InChI:

InChI=1/C23H24O5/c1-14(2)18-11-19-17(10-22(24)28-21(19)9-16(18)4)12-27-23(25)13-26-20-8-6-5-7-15(20)3/h5-11,14H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.017 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -7.17223	SlogP: 4.35144	Reactive groups: 1

Topological Properties
Globularity: 0.0178916	Sterimol/B1: 2.41615	Sterimol/B2: 3.61134	Sterimol/B3: 3.61553
Sterimol/B4: 9.36971	Sterimol/L: 19.9326

Surface and Volume Properties
Accessible surface: 674.085	Positive charged surface: 407.909	Negative charged surface: 266.176	Volume: 374.625
Hydrophobic surface: 526.414	Hydrophilic surface: 147.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.