MMsINC Database Search


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MMsINC code: MMs02570444

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O(C(C(OCCOCC)=O)C)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C22H27NO5/c1-5-26-13-14-27-22(25)17(4)28-19-11-9-18(10-12-19)21(24)23-20-8-6-7-15(2)16(20)3/h6-12,17H,5,13-14H2,1-4H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.269 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -5.24487	SlogP: 3.90274	Reactive groups: 0

Topological Properties
Globularity: 0.0199636	Sterimol/B1: 3.23858	Sterimol/B2: 3.38813	Sterimol/B3: 4.04568
Sterimol/B4: 6.02392	Sterimol/L: 23.4082

Surface and Volume Properties
Accessible surface: 726.504	Positive charged surface: 474.457	Negative charged surface: 252.047	Volume: 382.375
Hydrophobic surface: 606.594	Hydrophilic surface: 119.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.