MMsINC Database Search


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MMsINC code: MMs00780298

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(ccc(OCC(OCc3ccccc3)=O)c2C)C(=CC1=O)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7721 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -7.03398	SlogP: 4.87622	Reactive groups: 1

Topological Properties
Globularity: 0.0346268	Sterimol/B1: 2.47304	Sterimol/B2: 2.62131	Sterimol/B3: 4.79235
Sterimol/B4: 9.83858	Sterimol/L: 18.7911

Surface and Volume Properties
Accessible surface: 700.752	Positive charged surface: 438.252	Negative charged surface: 262.5	Volume: 373.625
Hydrophobic surface: 569.983	Hydrophilic surface: 130.769

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.