MMsINC Database Search


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MMsINC code: MMs01782990

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O1c2c(ccc(OCC(=O)c3c4cc(OC)ccc4n(C)c3C)c2C)C(=CC1=O)CC

InChI:

InChI=1/C25H25NO5/c1-6-16-11-23(28)31-25-14(2)22(10-8-18(16)25)30-13-21(27)24-15(3)26(4)20-9-7-17(29-5)12-19(20)24/h7-12H,6,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.976 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -6.4744	SlogP: 5.13704	Reactive groups: 0

Topological Properties
Globularity: 0.111191	Sterimol/B1: 2.48798	Sterimol/B2: 4.07542	Sterimol/B3: 7.15196
Sterimol/B4: 8.13966	Sterimol/L: 17.9865

Surface and Volume Properties
Accessible surface: 716.198	Positive charged surface: 462.477	Negative charged surface: 249.134	Volume: 405
Hydrophobic surface: 586.102	Hydrophilic surface: 130.096

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.