MMsINC Database Search


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MMsINC code: MMs01782916

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O1c2c(ccc(OC(=O)C(NC(OC(C)(C)C)=O)c3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C23H23NO6/c1-14-12-19(25)29-18-13-16(10-11-17(14)18)28-21(26)20(15-8-6-5-7-9-15)24-22(27)30-23(2,3)4/h5-13,20H,1-4H3,(H,24,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.983 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -6.44648	SlogP: 4.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0825902	Sterimol/B1: 2.96329	Sterimol/B2: 3.44172	Sterimol/B3: 5.61205
Sterimol/B4: 8.83072	Sterimol/L: 18.6076

Surface and Volume Properties
Accessible surface: 696.57	Positive charged surface: 410.142	Negative charged surface: 286.428	Volume: 385.625
Hydrophobic surface: 515.836	Hydrophilic surface: 180.734

Pharmacophoric Properties
Hydrogen bond donors: 1	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.