MMsINC Database Search


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MMsINC code: MMs01782713

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(ccc(OCc3ccccc3)c2C)C(C)=C(CCC(OCC)=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2296 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -5.58896	SlogP: 4.87622	Reactive groups: 1

Topological Properties
Globularity: 0.0446344	Sterimol/B1: 2.47741	Sterimol/B2: 4.39334	Sterimol/B3: 4.48235
Sterimol/B4: 5.34247	Sterimol/L: 22.9445

Surface and Volume Properties
Accessible surface: 697.855	Positive charged surface: 434.096	Negative charged surface: 263.758	Volume: 373.75
Hydrophobic surface: 584.106	Hydrophilic surface: 113.749

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.