MMsINC Database Search


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MMsINC code: MMs00647563

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCc1cc(OC)c(OC)c(OC)c1)c2C

InChI:

InChI=1/C23H24O6/c1-13-18(9-8-16-15-6-5-7-17(15)23(24)29-21(13)16)28-12-14-10-19(25-2)22(27-4)20(11-14)26-3/h8-11H,5-7,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.363 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -5.66142	SlogP: 4.72272	Reactive groups: 0

Topological Properties
Globularity: 0.0770388	Sterimol/B1: 2.13953	Sterimol/B2: 5.78269	Sterimol/B3: 6.07002
Sterimol/B4: 6.50507	Sterimol/L: 19.751

Surface and Volume Properties
Accessible surface: 691.885	Positive charged surface: 527.868	Negative charged surface: 164.017	Volume: 377.625
Hydrophobic surface: 611.232	Hydrophilic surface: 80.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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.