MMsINC Database Search


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MMsINC code: MMs03220464

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)N\N=C(\C)/c2ccc(F)cc2)cc1

InChI:

InChI=1/C17H16ClFN2O2/c1-11-9-14(18)5-8-16(11)23-10-17(22)21-20-12(2)13-3-6-15(19)7-4-13/h3-9H,10H2,1-2H3,(H,21,22)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.742 kcal/mol

Physical Properties
Molecular Weight: 334.778 g/mol	logS: -5.11087	SlogP: 3.70672	Reactive groups: 0

Topological Properties
Globularity: 0.0226434	Sterimol/B1: 2.79643	Sterimol/B2: 2.91845	Sterimol/B3: 2.95797
Sterimol/B4: 7.44993	Sterimol/L: 16.7871

Surface and Volume Properties
Accessible surface: 591.856	Positive charged surface: 294.117	Negative charged surface: 297.739	Volume: 303.5
Hydrophobic surface: 526.111	Hydrophilic surface: 65.745

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.