MMsINC Database Search


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MMsINC code: MMs00602807

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C18H17ClN2O2/c1-23-15-6-7-17-16(10-15)13(11-21-17)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2003 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.43495	SlogP: 3.80237	Reactive groups: 0

Topological Properties
Globularity: 0.0512674	Sterimol/B1: 2.55826	Sterimol/B2: 3.64531	Sterimol/B3: 4.06004
Sterimol/B4: 8.38519	Sterimol/L: 18.2356

Surface and Volume Properties
Accessible surface: 593.874	Positive charged surface: 337.361	Negative charged surface: 251.65	Volume: 308.75
Hydrophobic surface: 492.525	Hydrophilic surface: 101.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.