MMsINC Database Search


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MMsINC code: MMs02684885

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C16H16ClNO3/c1-3-21-15-8-7-11(9-14(15)17)16(19)18-12-5-4-6-13(10-12)20-2/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.483 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.51713	SlogP: 3.9996	Reactive groups: 0

Topological Properties
Globularity: 0.0140616	Sterimol/B1: 2.77401	Sterimol/B2: 2.95602	Sterimol/B3: 3.96461
Sterimol/B4: 5.28262	Sterimol/L: 18.0114

Surface and Volume Properties
Accessible surface: 562.062	Positive charged surface: 336.159	Negative charged surface: 225.903	Volume: 285.625
Hydrophobic surface: 487.423	Hydrophilic surface: 74.639

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.