MMsINC Database Search


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MMsINC code: MMs00605824

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C17H18ClNO2/c1-4-21-15-9-8-13(10-14(15)18)17(20)19-16-11(2)6-5-7-12(16)3/h5-10H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7476 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.78769	SlogP: 4.60784	Reactive groups: 0

Topological Properties
Globularity: 0.0367205	Sterimol/B1: 3.04636	Sterimol/B2: 3.96177	Sterimol/B3: 4.42544
Sterimol/B4: 4.54238	Sterimol/L: 17.5068

Surface and Volume Properties
Accessible surface: 557.192	Positive charged surface: 312.403	Negative charged surface: 244.789	Volume: 293.375
Hydrophobic surface: 508.486	Hydrophilic surface: 48.706

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.