MMsINC Database Search


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MMsINC code: MMs00060322

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(NC(=O)C(Oc2ccccc2)C)c(OC)cc1

InChI:

InChI=1/C16H16ClNO3/c1-11(21-13-6-4-3-5-7-13)16(19)18-14-10-12(17)8-9-15(14)20-2/h3-11H,1-2H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0196 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.54357	SlogP: 3.7546	Reactive groups: 0

Topological Properties
Globularity: 0.0347629	Sterimol/B1: 2.53742	Sterimol/B2: 3.14586	Sterimol/B3: 4.16152
Sterimol/B4: 7.97086	Sterimol/L: 15.8546

Surface and Volume Properties
Accessible surface: 553.078	Positive charged surface: 312.143	Negative charged surface: 240.935	Volume: 281.5
Hydrophobic surface: 486.161	Hydrophilic surface: 66.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.