MMsINC Database Search


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MMsINC code: MMs01484141

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(C(OCC(=O)Nc2c(cccc2C)CC)=O)c(OC)cc1

InChI:

InChI=1/C19H20ClNO4/c1-4-13-7-5-6-12(2)18(13)21-17(22)11-25-19(23)15-10-14(20)8-9-16(15)24-3/h5-10H,4,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.852 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.38387	SlogP: 4.01489	Reactive groups: 0

Topological Properties
Globularity: 0.103463	Sterimol/B1: 2.53167	Sterimol/B2: 4.3394	Sterimol/B3: 5.54046
Sterimol/B4: 7.04026	Sterimol/L: 16.9415

Surface and Volume Properties
Accessible surface: 631.258	Positive charged surface: 373.775	Negative charged surface: 257.483	Volume: 336.875
Hydrophobic surface: 544.076	Hydrophilic surface: 87.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.