MMsINC Database Search


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MMsINC code: MMs01685305

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(OCC(=O)NC(Cc2ccccc2)C(OC)=O)cc1C

InChI:

InChI=1/C19H20ClNO4/c1-13-10-15(8-9-16(13)20)25-12-18(22)21-17(19(23)24-2)11-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7609 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.74013	SlogP: 2.92769	Reactive groups: 0

Topological Properties
Globularity: 0.0808924	Sterimol/B1: 2.52719	Sterimol/B2: 5.41252	Sterimol/B3: 5.93259
Sterimol/B4: 7.035	Sterimol/L: 16.2252

Surface and Volume Properties
Accessible surface: 645.919	Positive charged surface: 374.186	Negative charged surface: 271.732	Volume: 339.125
Hydrophobic surface: 572.703	Hydrophilic surface: 73.216

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