MMsINC Database Search


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MMsINC code: MMs00923000

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(ccc(OCC(OC(C)C)=O)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C23H24O5/c1-14(2)27-21(24)13-26-20-11-10-18-15(3)19(12-17-8-6-5-7-9-17)23(25)28-22(18)16(20)4/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)=114.063 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -6.2138	SlogP: 4.26059	Reactive groups: 1

Topological Properties
Globularity: 0.0534726	Sterimol/B1: 2.14009	Sterimol/B2: 2.47937	Sterimol/B3: 6.07221
Sterimol/B4: 6.83518	Sterimol/L: 19.8795

Surface and Volume Properties
Accessible surface: 669.986	Positive charged surface: 413.752	Negative charged surface: 256.235	Volume: 371.625
Hydrophobic surface: 548.773	Hydrophilic surface: 121.213

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.