MMsINC Database Search


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MMsINC code: MMs00166238

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₃

SMILES:

Clc1cccc(F)c1COc1ccc(N2CC(CC2=O)C(=O)N)cc1

InChI:

InChI=1/C18H16ClFN2O3/c19-15-2-1-3-16(20)14(15)10-25-13-6-4-12(5-7-13)22-9-11(18(21)24)8-17(22)23/h1-7,11H,8-10H2,(H2,21,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1569 kcal/mol

Physical Properties
Molecular Weight: 362.788 g/mol	logS: -4.39433	SlogP: 3.1627	Reactive groups: 0

Topological Properties
Globularity: 0.0524036	Sterimol/B1: 3.46515	Sterimol/B2: 3.56314	Sterimol/B3: 3.73268
Sterimol/B4: 4.99664	Sterimol/L: 18.6705

Surface and Volume Properties
Accessible surface: 592.714	Positive charged surface: 311.499	Negative charged surface: 281.215	Volume: 313.75
Hydrophobic surface: 450.54	Hydrophilic surface: 142.174

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.