MMsINC Database Search


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MMsINC code: MMs01791595

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(cc(CCC)c(OC(C)C)c2)C(=O)C(c2cc3OCOc3cc2)=C1C

InChI:

InChI=1/C23H24O5/c1-5-6-15-9-17-20(11-19(15)27-13(2)3)28-14(4)22(23(17)24)16-7-8-18-21(10-16)26-12-25-18/h7-11,13H,5-6,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.416 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -6.41625	SlogP: 5.16127	Reactive groups: 1

Topological Properties
Globularity: 0.0444624	Sterimol/B1: 2.27133	Sterimol/B2: 3.19577	Sterimol/B3: 3.69329
Sterimol/B4: 9.04523	Sterimol/L: 18.1755

Surface and Volume Properties
Accessible surface: 667.768	Positive charged surface: 446.921	Negative charged surface: 220.846	Volume: 369.875
Hydrophobic surface: 517.966	Hydrophilic surface: 149.802

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.