MMsINC Database Search


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MMsINC code: MMs01565305

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C23H25NO5/c25-22(24-10-8-18(9-11-24)14-17-4-2-1-3-5-17)16-29-23(26)19-6-7-20-21(15-19)28-13-12-27-20/h1-7,15,18H,8-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2728 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -4.85432	SlogP: 3.09587	Reactive groups: 0

Topological Properties
Globularity: 0.0217088	Sterimol/B1: 2.67461	Sterimol/B2: 3.18984	Sterimol/B3: 3.76882
Sterimol/B4: 7.46176	Sterimol/L: 22.1416

Surface and Volume Properties
Accessible surface: 690.787	Positive charged surface: 471.843	Negative charged surface: 218.944	Volume: 380.125
Hydrophobic surface: 596.487	Hydrophilic surface: 94.3

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.