MMsINC Database Search


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MMsINC code: MMs01312224

Type: Neutral
Formula: C₂₅H₃₃NO₄

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C25H33NO4/c1-24(2,3)19-12-18(13-20(14-19)25(4,5)6)23(28)30-16-22(27)26-15-17-10-8-9-11-21(17)29-7/h8-14H,15-16H2,1-7H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.257 kcal/mol

Physical Properties
Molecular Weight: 411.542 g/mol	logS: -7.79662	SlogP: 5.0298	Reactive groups: 0

Topological Properties
Globularity: 0.061022	Sterimol/B1: 2.18349	Sterimol/B2: 4.18811	Sterimol/B3: 5.38215
Sterimol/B4: 9.44056	Sterimol/L: 20.2384

Surface and Volume Properties
Accessible surface: 764.649	Positive charged surface: 522.868	Negative charged surface: 241.781	Volume: 423.5
Hydrophobic surface: 567.47	Hydrophilic surface: 197.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.