MMsINC Database Search


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MMsINC code: MMs02374319

Type: Neutral
Formula: C₂₇H₃₄O₆

SMILES:

O(C)c1c(cc(cc1C)C(=CCCCCC)c1cc(C(OC)=O)c(OC)c(c1)C)C(OC)=O

InChI:

InChI=1/C27H34O6/c1-8-9-10-11-12-21(19-13-17(2)24(30-4)22(15-19)26(28)32-6)20-14-18(3)25(31-5)23(16-20)27(29)33-7/h12-16H,8-11H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.672 kcal/mol

Physical Properties
Molecular Weight: 454.563 g/mol	logS: -7.8355	SlogP: 5.72313	Reactive groups: 0

Topological Properties
Globularity: 0.308921	Sterimol/B1: 3.1304	Sterimol/B2: 5.43824	Sterimol/B3: 7.18073
Sterimol/B4: 10.3592	Sterimol/L: 17.7589

Surface and Volume Properties
Accessible surface: 827.791	Positive charged surface: 661.916	Negative charged surface: 165.874	Volume: 462.875
Hydrophobic surface: 730.408	Hydrophilic surface: 97.383

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.