MMsINC Database Search


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MMsINC code: MMs01077410

Type: Neutral
Formula: C₂₆H₂₉NO₅

SMILES:

O(CC)c1ccccc1C1C(=CN(C=C1C(OCC)=O)c1ccc(cc1)C)C(OCC)=O

InChI:

InChI=1/C26H29NO5/c1-5-30-23-11-9-8-10-20(23)24-21(25(28)31-6-2)16-27(17-22(24)26(29)32-7-3)19-14-12-18(4)13-15-19/h8-17,24H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0819 kcal/mol

Physical Properties
Molecular Weight: 435.52 g/mol	logS: -6.05165	SlogP: 4.89152	Reactive groups: 0

Topological Properties
Globularity: 0.129859	Sterimol/B1: 2.84561	Sterimol/B2: 6.1285	Sterimol/B3: 6.21981
Sterimol/B4: 6.69719	Sterimol/L: 17.8835

Surface and Volume Properties
Accessible surface: 689.011	Positive charged surface: 414.919	Negative charged surface: 274.092	Volume: 434.375
Hydrophobic surface: 567.02	Hydrophilic surface: 121.991

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.