MMsINC Database Search


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MMsINC code: MMs01523335

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(NC(=O)COc2ccc(cc2)C(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7775 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.68002	SlogP: 3.9502	Reactive groups: 0

Topological Properties
Globularity: 0.0100655	Sterimol/B1: 2.56666	Sterimol/B2: 2.6576	Sterimol/B3: 3.12971
Sterimol/B4: 5.21057	Sterimol/L: 20.6254

Surface and Volume Properties
Accessible surface: 582.164	Positive charged surface: 312.059	Negative charged surface: 270.105	Volume: 296.375
Hydrophobic surface: 474.216	Hydrophilic surface: 107.948

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.