MMsINC Database Search


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MMsINC code: MMs00860777

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(CC(OCC)=O)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.218 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.43846	SlogP: 4.70026	Reactive groups: 1

Topological Properties
Globularity: 0.0555793	Sterimol/B1: 4.06928	Sterimol/B2: 4.08382	Sterimol/B3: 4.25716
Sterimol/B4: 8.90646	Sterimol/L: 19.7005

Surface and Volume Properties
Accessible surface: 687.587	Positive charged surface: 432.676	Negative charged surface: 251.276	Volume: 381.75
Hydrophobic surface: 576.696	Hydrophilic surface: 110.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.