MMsINC Database Search


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MMsINC code: MMs03069754

Type: Neutral
Formula: C₁₆H₂₂ClNO₃

SMILES:

Clc1cc(CN2CC(CCC2)C(O)=O)c(OCC)c(c1)C

InChI:

InChI=1/C16H22ClNO3/c1-3-21-15-11(2)7-14(17)8-13(15)10-18-6-4-5-12(9-18)16(19)20/h7-8,12H,3-6,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9209 kcal/mol

Physical Properties
Molecular Weight: 311.809 g/mol	logS: -2.83338	SlogP: 3.61012	Reactive groups: 0

Topological Properties
Globularity: 0.130056	Sterimol/B1: 2.135	Sterimol/B2: 3.64963	Sterimol/B3: 3.75354
Sterimol/B4: 9.32645	Sterimol/L: 14.0834

Surface and Volume Properties
Accessible surface: 532.143	Positive charged surface: 326.923	Negative charged surface: 205.22	Volume: 297.625
Hydrophobic surface: 409.696	Hydrophilic surface: 122.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.