MMsINC Database Search


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MMsINC code: MMs01552171

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccccc1C(NC(=O)COC(=O)c1ccc(cc1)CC)C

InChI:

InChI=1/C19H20ClNO3/c1-3-14-8-10-15(11-9-14)19(23)24-12-18(22)21-13(2)16-6-4-5-7-17(16)20/h4-11,13H,3,12H2,1-2H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3625 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.75772	SlogP: 4.03207	Reactive groups: 0

Topological Properties
Globularity: 0.0344911	Sterimol/B1: 2.07695	Sterimol/B2: 4.1566	Sterimol/B3: 5.04999
Sterimol/B4: 5.2167	Sterimol/L: 20.1513

Surface and Volume Properties
Accessible surface: 628.014	Positive charged surface: 343.142	Negative charged surface: 284.872	Volume: 330
Hydrophobic surface: 510.718	Hydrophilic surface: 117.296

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.