MMsINC Database Search


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MMsINC code: MMs01613070

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C17H18ClNO2/c1-21-16-8-4-14(5-9-16)12-17(20)19-11-10-13-2-6-15(18)7-3-13/h2-9H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4172 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.20652	SlogP: 3.24994	Reactive groups: 0

Topological Properties
Globularity: 0.0601163	Sterimol/B1: 2.49249	Sterimol/B2: 3.41456	Sterimol/B3: 3.94424
Sterimol/B4: 5.71722	Sterimol/L: 19.3864

Surface and Volume Properties
Accessible surface: 586.695	Positive charged surface: 355.469	Negative charged surface: 231.226	Volume: 294.625
Hydrophobic surface: 532.659	Hydrophilic surface: 54.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.