MMsINC Database Search


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MMsINC code: MMs02571346

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(ccc(OC(C(OC(CC)C)=O)C)c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C23H24O5/c1-5-14(2)26-23(25)16(4)27-20-12-11-18-19(17-9-7-6-8-10-17)13-21(24)28-22(18)15(20)3/h6-14,16H,5H2,1-4H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.412 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -6.35091	SlogP: 4.27201	Reactive groups: 0

Topological Properties
Globularity: 0.0702126	Sterimol/B1: 2.23164	Sterimol/B2: 3.6738	Sterimol/B3: 6.13016
Sterimol/B4: 7.61523	Sterimol/L: 17.6272

Surface and Volume Properties
Accessible surface: 676.3	Positive charged surface: 416.274	Negative charged surface: 260.025	Volume: 374
Hydrophobic surface: 527.467	Hydrophilic surface: 148.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.