MMsINC Database Search


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MMsINC code: MMs01646203

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C)c1cc(ccc1)CN(C(=O)COC(=O)c1ccc(cc1)C(=O)c1ccccc1)C

InChI:

InChI=1/C25H23NO5/c1-26(16-18-7-6-10-22(15-18)30-2)23(27)17-31-25(29)21-13-11-20(12-14-21)24(28)19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.66 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -5.72428	SlogP: 4.008	Reactive groups: 0

Topological Properties
Globularity: 0.0575186	Sterimol/B1: 2.60001	Sterimol/B2: 3.06833	Sterimol/B3: 5.3629
Sterimol/B4: 7.42462	Sterimol/L: 22.2877

Surface and Volume Properties
Accessible surface: 725.604	Positive charged surface: 453.931	Negative charged surface: 271.673	Volume: 405.75
Hydrophobic surface: 608.937	Hydrophilic surface: 116.667

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.