MMsINC Database Search


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MMsINC code: MMs01957736

Type: Neutral
Formula: C₂₄H₂₃NO₆

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)Nc2cc(OC)ccc2OC)C1=O

InChI:

InChI=1/C24H23NO6/c1-12-14(3)30-21-11-22-17(9-16(12)21)13(2)18(24(27)31-22)10-23(26)25-19-8-15(28-4)6-7-20(19)29-5/h6-9,11H,10H2,1-5H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.127 kcal/mol

Physical Properties
Molecular Weight: 421.449 g/mol	logS: -7.00929	SlogP: 4.78814	Reactive groups: 0

Topological Properties
Globularity: 0.0914771	Sterimol/B1: 2.33182	Sterimol/B2: 4.66315	Sterimol/B3: 7.22788
Sterimol/B4: 7.74873	Sterimol/L: 19.1838

Surface and Volume Properties
Accessible surface: 704.038	Positive charged surface: 473.386	Negative charged surface: 224.846	Volume: 392.875
Hydrophobic surface: 596.313	Hydrophilic surface: 107.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.