MMsINC Database Search


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MMsINC code: MMs03611687

Type: Neutral
Formula: C₁₈H₂₆ClNO₃

SMILES:

Clc1cc(C(N2CCC(CC2)C(O)=O)CCCC)c(OC)cc1

InChI:

InChI=1/C18H26ClNO3/c1-3-4-5-16(15-12-14(19)6-7-17(15)23-2)20-10-8-13(9-11-20)18(21)22/h6-7,12-13,16H,3-5,8-11H2,1-2H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8195 kcal/mol

Physical Properties
Molecular Weight: 339.863 g/mol	logS: -3.90512	SlogP: 4.472	Reactive groups: 0

Topological Properties
Globularity: 0.23208	Sterimol/B1: 2.54457	Sterimol/B2: 5.02925	Sterimol/B3: 5.49176
Sterimol/B4: 8.73631	Sterimol/L: 14.8631

Surface and Volume Properties
Accessible surface: 585.903	Positive charged surface: 396.431	Negative charged surface: 189.472	Volume: 331.5
Hydrophobic surface: 470.819	Hydrophilic surface: 115.084

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.