MMsINC Database Search


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MMsINC code: MMs00996668

Type: Neutral
Formula: C₂₃H₃₀O₅

SMILES:

O1c2cc(OC(C(OC)=O)C)c(cc2C2=C(CCCC2)C1=O)CCCCCC

InChI:

InChI=1/C23H30O5/c1-4-5-6-7-10-16-13-19-17-11-8-9-12-18(17)23(25)28-21(19)14-20(16)27-15(2)22(24)26-3/h13-15H,4-12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6938 kcal/mol

Physical Properties
Molecular Weight: 386.488 g/mol	logS: -7.56908	SlogP: 4.99627	Reactive groups: 0

Topological Properties
Globularity: 0.0590603	Sterimol/B1: 2.10864	Sterimol/B2: 2.33549	Sterimol/B3: 4.61795
Sterimol/B4: 11.4278	Sterimol/L: 16.8648

Surface and Volume Properties
Accessible surface: 694.318	Positive charged surface: 519.102	Negative charged surface: 175.217	Volume: 386.625
Hydrophobic surface: 565.702	Hydrophilic surface: 128.616

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.