MMsINC Database Search


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MMsINC code: MMs01503503

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O(C)c1ccc(cc1C(OCC(=O)C(C)(C)C)=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C23H23NO6/c1-23(2,3)19(25)13-30-22(28)17-11-14(9-10-18(17)29-4)12-24-20(26)15-7-5-6-8-16(15)21(24)27/h5-11H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7869 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -5.07876	SlogP: 3.5298	Reactive groups: 1

Topological Properties
Globularity: 0.0854166	Sterimol/B1: 3.64107	Sterimol/B2: 3.64849	Sterimol/B3: 4.16966
Sterimol/B4: 10.127	Sterimol/L: 17.3108

Surface and Volume Properties
Accessible surface: 698.19	Positive charged surface: 449.204	Negative charged surface: 248.987	Volume: 385.125
Hydrophobic surface: 506.126	Hydrophilic surface: 192.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.