MMsINC Database Search


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MMsINC code: MMs02259585

Type: Neutral
Formula: C₂₃H₂₆O₈

SMILES:

O1c2cc(C(C(C(=O)C)C)c3cc(OC)c(OC)c(OC)c3)c(OC(=O)C)cc2OC1

InChI:

InChI=1/C23H26O8/c1-12(13(2)24)22(15-7-20(26-4)23(28-6)21(8-15)27-5)16-9-18-19(30-11-29-18)10-17(16)31-14(3)25/h7-10,12,22H,11H2,1-6H3/t12-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.302 kcal/mol

Physical Properties
Molecular Weight: 430.453 g/mol	logS: -3.94453	SlogP: 3.7234	Reactive groups: 0

Topological Properties
Globularity: 0.337998	Sterimol/B1: 2.6203	Sterimol/B2: 6.34996	Sterimol/B3: 6.58209
Sterimol/B4: 7.12977	Sterimol/L: 14.8074

Surface and Volume Properties
Accessible surface: 652.901	Positive charged surface: 482.392	Negative charged surface: 170.509	Volume: 397.75
Hydrophobic surface: 505.117	Hydrophilic surface: 147.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.