MMsINC Database Search


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MMsINC code: MMs02382725

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1c2c(c(O)c(CC=C(C)C)c(O)c2CC=C(C)C)C(=O)c2c1c(O)ccc2O

InChI:

InChI=1/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.519 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.19676	SlogP: 4.86304	Reactive groups: 0

Topological Properties
Globularity: 0.091119	Sterimol/B1: 2.82564	Sterimol/B2: 4.90298	Sterimol/B3: 6.06464
Sterimol/B4: 6.98906	Sterimol/L: 14.9829

Surface and Volume Properties
Accessible surface: 643.397	Positive charged surface: 437.362	Negative charged surface: 206.036	Volume: 375.5
Hydrophobic surface: 465.005	Hydrophilic surface: 178.392

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.