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MMsINC code: MMs01672862

Type: Neutral
Formula: C₂₂H₃₁NO₄

SMILES:

O(C)c1ccc(cc1)C(OCC(O)CNC(CC)C)c1ccc(OC)cc1

InChI:

InChI=1/C22H31NO4/c1-5-16(2)23-14-19(24)15-27-22(17-6-10-20(25-3)11-7-17)18-8-12-21(26-4)13-9-18/h6-13,16,19,22-24H,5,14-15H2,1-4H3/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.12 kcal/mol

Physical Properties
Molecular Weight: 373.493 g/mol	logS: -3.79033	SlogP: 3.6543	Reactive groups: 0

Topological Properties
Globularity: 0.108219	Sterimol/B1: 2.2497	Sterimol/B2: 5.93104	Sterimol/B3: 7.08917
Sterimol/B4: 7.238	Sterimol/L: 17.5041

Surface and Volume Properties
Accessible surface: 716.383	Positive charged surface: 528.132	Negative charged surface: 188.251	Volume: 388.875
Hydrophobic surface: 607.631	Hydrophilic surface: 108.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01672863
ENAMINE-ZINC06553077