MMsINC Database Search


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MMsINC code: MMs02947733

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C17H16ClNO4/c1-3-23-15-8-7-11(10-14(15)18)16(20)19-13-6-4-5-12(9-13)17(21)22-2/h4-10H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9754 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.84848	SlogP: 3.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0144731	Sterimol/B1: 2.89265	Sterimol/B2: 3.20471	Sterimol/B3: 3.82487
Sterimol/B4: 5.72061	Sterimol/L: 19.2571

Surface and Volume Properties
Accessible surface: 595.582	Positive charged surface: 352.56	Negative charged surface: 243.022	Volume: 302.625
Hydrophobic surface: 492.122	Hydrophilic surface: 103.46

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.