MMsINC Database Search


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MMsINC code: MMs00860439

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C=C(Oc2cc(cc(C)c2C)C)C(=O)c2c1cc(OC(C(OCC)=O)C)cc2

InChI:

InChI=1/C23H24O6/c1-6-26-23(25)16(5)28-17-7-8-18-20(11-17)27-12-21(22(18)24)29-19-10-13(2)9-14(3)15(19)4/h7-12,16H,6H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.372 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.52181	SlogP: 4.43776	Reactive groups: 1

Topological Properties
Globularity: 0.0878643	Sterimol/B1: 2.21504	Sterimol/B2: 4.38891	Sterimol/B3: 5.29397
Sterimol/B4: 8.73744	Sterimol/L: 19.5531

Surface and Volume Properties
Accessible surface: 699.571	Positive charged surface: 424.193	Negative charged surface: 275.379	Volume: 380.375
Hydrophobic surface: 577.587	Hydrophilic surface: 121.984

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.