MMsINC Database Search


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MMsINC code: MMs02698079

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)COC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16ClNO2/c1-18(2)15-8-6-13(7-9-15)16(19)20-11-12-4-3-5-14(17)10-12/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2059 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.19621	SlogP: 4.0294	Reactive groups: 0

Topological Properties
Globularity: 0.0479629	Sterimol/B1: 3.73114	Sterimol/B2: 4.28741	Sterimol/B3: 4.37933
Sterimol/B4: 4.62203	Sterimol/L: 16.46

Surface and Volume Properties
Accessible surface: 544.992	Positive charged surface: 323.448	Negative charged surface: 221.544	Volume: 277
Hydrophobic surface: 502.665	Hydrophilic surface: 42.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.