MMsINC Database Search


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MMsINC code: MMs01222436

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(OCC(=O)NCCc2ccccc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0778 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.33196	SlogP: 3.38609	Reactive groups: 0

Topological Properties
Globularity: 0.029782	Sterimol/B1: 2.39121	Sterimol/B2: 3.61493	Sterimol/B3: 3.62082
Sterimol/B4: 5.82124	Sterimol/L: 19.8078

Surface and Volume Properties
Accessible surface: 580.714	Positive charged surface: 323.91	Negative charged surface: 256.803	Volume: 295.75
Hydrophobic surface: 521.126	Hydrophilic surface: 59.588

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.