MMsINC Database Search


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MMsINC code: MMs01444112

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccccc1C(=O)C

InChI:

InChI=1/C17H16ClNO3/c1-12(20)15-4-2-3-5-16(15)22-11-17(21)19-10-13-6-8-14(18)9-7-13/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7194 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.42229	SlogP: 3.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0364996	Sterimol/B1: 2.44557	Sterimol/B2: 3.61666	Sterimol/B3: 3.62033
Sterimol/B4: 7.3805	Sterimol/L: 18.2172

Surface and Volume Properties
Accessible surface: 579.347	Positive charged surface: 310.065	Negative charged surface: 269.282	Volume: 298.5
Hydrophobic surface: 491.76	Hydrophilic surface: 87.587

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.