MMsINC Database Search


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MMsINC code: MMs03165752

Type: Neutral
Formula: C₂₃H₂₄O₄

SMILES:

O1c2c(C3=C(CCC(C3)C)C1=O)ccc(OCc1cc(OC)ccc1)c2C

InChI:

InChI=1/C23H24O4/c1-14-7-8-19-20(11-14)18-9-10-21(15(2)22(18)27-23(19)24)26-13-16-5-4-6-17(12-16)25-3/h4-6,9-10,12,14H,7-8,11,13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.137 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -6.5911	SlogP: 5.34162	Reactive groups: 0

Topological Properties
Globularity: 0.0401018	Sterimol/B1: 2.57933	Sterimol/B2: 3.95055	Sterimol/B3: 4.31295
Sterimol/B4: 7.40651	Sterimol/L: 19.4315

Surface and Volume Properties
Accessible surface: 644.224	Positive charged surface: 442.889	Negative charged surface: 201.334	Volume: 357.875
Hydrophobic surface: 555.77	Hydrophilic surface: 88.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.