MMsINC Database Search


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MMsINC code: MMs02488467

Type: Neutral
Formula: C₂₃H₂₀O₇

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)C(OC(=O)c2ccccc2)C(OC(=O)C)C1(C)C

InChI:

InChI=1/C23H20O7/c1-13(24)27-21-20(29-22(26)15-7-5-4-6-8-15)18-16(30-23(21,2)3)11-9-14-10-12-17(25)28-19(14)18/h4-12,20-21H,1-3H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.421 kcal/mol

Physical Properties
Molecular Weight: 408.406 g/mol	logS: -6.1898	SlogP: 3.7151	Reactive groups: 0

Topological Properties
Globularity: 0.232383	Sterimol/B1: 2.01868	Sterimol/B2: 2.27183	Sterimol/B3: 7.0701
Sterimol/B4: 9.83835	Sterimol/L: 14.3447

Surface and Volume Properties
Accessible surface: 616.761	Positive charged surface: 351.425	Negative charged surface: 265.336	Volume: 370
Hydrophobic surface: 499.126	Hydrophilic surface: 117.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.