MMsINC Database Search


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MMsINC code: MMs01325372

Type: Neutral
Formula: C₁₅H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NCC1OCCC1)=O

InChI:

InChI=1/C15H18ClNO4/c16-12-5-3-11(4-6-12)8-15(19)21-10-14(18)17-9-13-2-1-7-20-13/h3-6,13H,1-2,7-10H2,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1286 kcal/mol

Physical Properties
Molecular Weight: 311.765 g/mol	logS: -3.42996	SlogP: 1.72087	Reactive groups: 1

Topological Properties
Globularity: 0.0343705	Sterimol/B1: 2.48465	Sterimol/B2: 3.26436	Sterimol/B3: 4.31793
Sterimol/B4: 4.47325	Sterimol/L: 20.1825

Surface and Volume Properties
Accessible surface: 585.238	Positive charged surface: 372.741	Negative charged surface: 212.497	Volume: 285.125
Hydrophobic surface: 486.945	Hydrophilic surface: 98.293

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.