MMsINC Database Search


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MMsINC code: MMs02698087

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)COC(=O)c1cc(NC(=O)CC)ccc1

InChI:

InChI=1/C17H16ClNO3/c1-2-16(20)19-15-8-4-6-13(10-15)17(21)22-11-12-5-3-7-14(18)9-12/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)=63.2147 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.68002	SlogP: 4.3119	Reactive groups: 0

Topological Properties
Globularity: 0.0434285	Sterimol/B1: 2.19331	Sterimol/B2: 4.04507	Sterimol/B3: 4.55325
Sterimol/B4: 7.28083	Sterimol/L: 18.1469

Surface and Volume Properties
Accessible surface: 588.188	Positive charged surface: 324.032	Negative charged surface: 264.156	Volume: 298.375
Hydrophobic surface: 481.865	Hydrophilic surface: 106.323

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.