MMsINC Database Search


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MMsINC code: MMs01434209

Type: Neutral
Formula: C₂₄H₂₇NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)N(C)C1CCCCC1)=O

InChI:

InChI=1/C24H27NO5/c1-17(26)30-22-14-12-19(13-15-22)18-8-10-20(11-9-18)24(28)29-16-23(27)25(2)21-6-4-3-5-7-21/h8-15,21H,3-7,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.473 kcal/mol

Physical Properties
Molecular Weight: 409.482 g/mol	logS: -6.08423	SlogP: 4.2268	Reactive groups: 0

Topological Properties
Globularity: 0.0173089	Sterimol/B1: 2.51867	Sterimol/B2: 3.11877	Sterimol/B3: 4.13912
Sterimol/B4: 6.75331	Sterimol/L: 23.9636

Surface and Volume Properties
Accessible surface: 726.24	Positive charged surface: 452.999	Negative charged surface: 262.333	Volume: 399.25
Hydrophobic surface: 612.833	Hydrophilic surface: 113.407

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.