MMsINC Database Search


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MMsINC code: MMs01782980

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O1c2c(ccc(OCC(=O)c3c4cc(OC)ccc4n(C)c3C)c2)C(=CC1=O)CCC

InChI:

InChI=1/C25H25NO5/c1-5-6-16-11-24(28)31-23-13-18(7-9-19(16)23)30-14-22(27)25-15(2)26(3)21-10-8-17(29-4)12-20(21)25/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)=121.105 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -6.82915	SlogP: 5.21872	Reactive groups: 0

Topological Properties
Globularity: 0.0976985	Sterimol/B1: 2.24755	Sterimol/B2: 3.9626	Sterimol/B3: 7.11983
Sterimol/B4: 8.20918	Sterimol/L: 17.8003

Surface and Volume Properties
Accessible surface: 724.616	Positive charged surface: 460.453	Negative charged surface: 258.597	Volume: 403
Hydrophobic surface: 579.906	Hydrophilic surface: 144.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.