MMsINC Database Search


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MMsINC code: MMs01410145

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1cc(ccc1)CC)=O

InChI:

InChI=1/C17H16ClNO3/c1-2-12-5-3-8-15(9-12)19-16(20)11-22-17(21)13-6-4-7-14(18)10-13/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9076 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.48647	SlogP: 3.69787	Reactive groups: 0

Topological Properties
Globularity: 0.016428	Sterimol/B1: 2.69166	Sterimol/B2: 3.31108	Sterimol/B3: 3.36449
Sterimol/B4: 6.15572	Sterimol/L: 18.908

Surface and Volume Properties
Accessible surface: 585.375	Positive charged surface: 314.195	Negative charged surface: 271.18	Volume: 297.125
Hydrophobic surface: 477.209	Hydrophilic surface: 108.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.