MMsINC Database Search


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MMsINC code: MMs02962056

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₃

SMILES:

Clc1cc(F)ccc1CNC(=O)CCN1c2c(OCC1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5903 kcal/mol

Physical Properties
Molecular Weight: 362.788 g/mol	logS: -4.53186	SlogP: 3.1774	Reactive groups: 0

Topological Properties
Globularity: 0.070957	Sterimol/B1: 2.38504	Sterimol/B2: 3.30756	Sterimol/B3: 4.23531
Sterimol/B4: 7.32584	Sterimol/L: 16.6742

Surface and Volume Properties
Accessible surface: 596.384	Positive charged surface: 318.404	Negative charged surface: 277.98	Volume: 317.875
Hydrophobic surface: 502.365	Hydrophilic surface: 94.019

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.