MMsINC Database Search


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MMsINC code: MMs01247001

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2ccccc2C)C)cc1

InChI:

InChI=1/C17H16ClNO3/c1-11-5-3-4-6-15(11)17(21)22-12(2)16(20)19-14-9-7-13(18)8-10-14/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4452 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.29846	SlogP: 3.83242	Reactive groups: 0

Topological Properties
Globularity: 0.0460282	Sterimol/B1: 2.18804	Sterimol/B2: 2.52668	Sterimol/B3: 4.67009
Sterimol/B4: 6.73442	Sterimol/L: 17.8754

Surface and Volume Properties
Accessible surface: 570.85	Positive charged surface: 293.59	Negative charged surface: 277.26	Volume: 295.625
Hydrophobic surface: 492.758	Hydrophilic surface: 78.092

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