MMsINC Database Search


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MMsINC code: MMs00958178

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O(C(=O)COc1ccc(cc1)C)c1cc2c(n(CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C23H25NO5/c1-5-24-16(4)22(23(26)27-6-2)19-13-18(11-12-20(19)24)29-21(25)14-28-17-9-7-15(3)8-10-17/h7-13H,5-6,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6705 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.58313	SlogP: 4.70554	Reactive groups: 0

Topological Properties
Globularity: 0.0439893	Sterimol/B1: 2.58534	Sterimol/B2: 2.79851	Sterimol/B3: 4.82224
Sterimol/B4: 10.2729	Sterimol/L: 19.8969

Surface and Volume Properties
Accessible surface: 731.323	Positive charged surface: 449.061	Negative charged surface: 277.11	Volume: 389.125
Hydrophobic surface: 602.893	Hydrophilic surface: 128.43

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.