MMsINC Database Search


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MMsINC code: MMs00525532

Type: Neutral
Formula: C₂₅H₂₇NO₅

SMILES:

O(C)c1cc(ccc1)C1C(=CN(C=C1C(OCC)=O)c1ccc(cc1)C)C(OCC)=O

InChI:

InChI=1/C25H27NO5/c1-5-30-24(27)21-15-26(19-12-10-17(3)11-13-19)16-22(25(28)31-6-2)23(21)18-8-7-9-20(14-18)29-4/h7-16,23H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2397 kcal/mol

Physical Properties
Molecular Weight: 421.493 g/mol	logS: -5.72444	SlogP: 4.50142	Reactive groups: 0

Topological Properties
Globularity: 0.215495	Sterimol/B1: 2.38698	Sterimol/B2: 2.46761	Sterimol/B3: 7.1136
Sterimol/B4: 9.88084	Sterimol/L: 17.3846

Surface and Volume Properties
Accessible surface: 713.361	Positive charged surface: 466.087	Negative charged surface: 247.275	Volume: 416.625
Hydrophobic surface: 597.705	Hydrophilic surface: 115.656

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.