MMsINC Database Search


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MMsINC code: MMs00990111

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(C(=O)C(C)(C)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C23H25NO4/c1-6-27-21(25)20-15(2)24(16-10-8-7-9-11-16)19-13-12-17(14-18(19)20)28-22(26)23(3,4)5/h7-14H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.313 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.37381	SlogP: 5.06712	Reactive groups: 0

Topological Properties
Globularity: 0.0676727	Sterimol/B1: 2.30448	Sterimol/B2: 2.49648	Sterimol/B3: 4.63558
Sterimol/B4: 11.673	Sterimol/L: 16.4801

Surface and Volume Properties
Accessible surface: 687.63	Positive charged surface: 420.891	Negative charged surface: 261.782	Volume: 378.375
Hydrophobic surface: 554.445	Hydrophilic surface: 133.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.