MMsINC Database Search


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MMsINC code: MMs00852388

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OC(C)C)=O)c2C)C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8895 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -4.13948	SlogP: 4.45439	Reactive groups: 0

Topological Properties
Globularity: 0.0580282	Sterimol/B1: 2.1786	Sterimol/B2: 3.40327	Sterimol/B3: 4.00642
Sterimol/B4: 7.669	Sterimol/L: 18.5328

Surface and Volume Properties
Accessible surface: 604.587	Positive charged surface: 344.123	Negative charged surface: 260.464	Volume: 325.375
Hydrophobic surface: 468.196	Hydrophilic surface: 136.391

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.