MMsINC Database Search


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MMsINC code: MMs00561687

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C2=C(C(C3=C1CCCC3=O)c1cc(OC)c(OC(=O)CC)cc1)C(=O)CCC2

InChI:

InChI=1/C23H24O6/c1-3-20(26)29-16-11-10-13(12-19(16)27-2)21-22-14(24)6-4-8-17(22)28-18-9-5-7-15(25)23(18)21/h10-12,21H,3-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7736 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -4.44357	SlogP: 4.1386	Reactive groups: 1

Topological Properties
Globularity: 0.184899	Sterimol/B1: 2.84244	Sterimol/B2: 5.45054	Sterimol/B3: 6.30312
Sterimol/B4: 6.40592	Sterimol/L: 16.1951

Surface and Volume Properties
Accessible surface: 657.548	Positive charged surface: 467.916	Negative charged surface: 189.632	Volume: 372.25
Hydrophobic surface: 541.33	Hydrophilic surface: 116.218

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.