MMsINC Database Search


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MMsINC code: MMs03613159

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCC(=O)N(CC)c1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C25H23NO5/c1-3-26(22-10-6-8-17-7-4-5-9-20(17)22)24(27)16-31-25(28)13-18-15-30-23-14-19(29-2)11-12-21(18)23/h4-12,14-15H,3,13,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.998 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -7.41932	SlogP: 4.73337	Reactive groups: 1

Topological Properties
Globularity: 0.0553772	Sterimol/B1: 2.54699	Sterimol/B2: 4.46634	Sterimol/B3: 6.08993
Sterimol/B4: 6.45833	Sterimol/L: 19.7613

Surface and Volume Properties
Accessible surface: 708.494	Positive charged surface: 430.278	Negative charged surface: 265.787	Volume: 399.625
Hydrophobic surface: 606.576	Hydrophilic surface: 101.918

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.