MMsINC Database Search


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MMsINC code: MMs01480402

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccccc1C(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C19H18ClNO3/c20-16-10-4-3-9-15(16)19(23)24-12-18(22)21-17-11-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-10,17H,5,7,11-12H2,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8037 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -5.34223	SlogP: 3.78607	Reactive groups: 0

Topological Properties
Globularity: 0.0538859	Sterimol/B1: 2.46363	Sterimol/B2: 3.53437	Sterimol/B3: 4.59756
Sterimol/B4: 7.33863	Sterimol/L: 17.2665

Surface and Volume Properties
Accessible surface: 594.017	Positive charged surface: 335.736	Negative charged surface: 258.281	Volume: 318.5
Hydrophobic surface: 527.165	Hydrophilic surface: 66.852

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