MMsINC Database Search


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MMsINC code: MMs01957553

Type: Neutral
Formula: C₂₄H₂₃NO₆

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCc2ccc(OC)cc2OC)C1=O

InChI:

InChI=1/C24H23NO6/c1-13-12-30-21-10-22-18(8-17(13)21)14(2)19(24(27)31-22)9-23(26)25-11-15-5-6-16(28-3)7-20(15)29-4/h5-8,10,12H,9,11H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.457 kcal/mol

Physical Properties
Molecular Weight: 421.449 g/mol	logS: -6.63994	SlogP: 4.42382	Reactive groups: 0

Topological Properties
Globularity: 0.0225586	Sterimol/B1: 2.97529	Sterimol/B2: 3.19767	Sterimol/B3: 3.60628
Sterimol/B4: 7.60362	Sterimol/L: 22.3488

Surface and Volume Properties
Accessible surface: 713.036	Positive charged surface: 475.381	Negative charged surface: 231.849	Volume: 394.125
Hydrophobic surface: 595.77	Hydrophilic surface: 117.266

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.