MMsINC Database Search


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MMsINC code: MMs01456722

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C18H23NO5/c1-12-4-3-5-13(2)19(12)17(20)11-24-18(21)14-6-7-15-16(10-14)23-9-8-22-15/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=236.386 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -3.49136	SlogP: 2.4041	Reactive groups: 0

Topological Properties
Globularity: 0.0444145	Sterimol/B1: 2.2452	Sterimol/B2: 2.92605	Sterimol/B3: 4.182
Sterimol/B4: 7.2619	Sterimol/L: 17.589

Surface and Volume Properties
Accessible surface: 578.2	Positive charged surface: 416.686	Negative charged surface: 161.514	Volume: 313.25
Hydrophobic surface: 464.298	Hydrophilic surface: 113.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.