MMsINC Database Search


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MMsINC code: MMs00142993

Type: Neutral
Formula: C₂₃H₃₀O₈

SMILES:

O1c2c(C(C)=C(CCC)C1=O)c(OC(C(OCC)=O)C)cc(OC(C(OCC)=O)C)c2

InChI:

InChI=1/C23H30O8/c1-7-10-17-13(4)20-18(30-15(6)22(25)28-9-3)11-16(12-19(20)31-23(17)26)29-14(5)21(24)27-8-2/h11-12,14-15H,7-10H2,1-6H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.366 kcal/mol

Physical Properties
Molecular Weight: 434.485 g/mol	logS: -6.37473	SlogP: 3.84	Reactive groups: 0

Topological Properties
Globularity: 0.0604828	Sterimol/B1: 2.27697	Sterimol/B2: 3.10105	Sterimol/B3: 4.75252
Sterimol/B4: 13.6931	Sterimol/L: 18.4486

Surface and Volume Properties
Accessible surface: 754.262	Positive charged surface: 514.821	Negative charged surface: 239.441	Volume: 415.75
Hydrophobic surface: 525.943	Hydrophilic surface: 228.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.