MMsINC Database Search


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MMsINC code: MMs00481263

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₄

SMILES:

Clc1cc(F)ccc1NC(=O)COC(=O)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C18H16ClFN2O4/c1-11(21-17(24)12-5-3-2-4-6-12)18(25)26-10-16(23)22-15-8-7-13(20)9-14(15)19/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7156 kcal/mol

Physical Properties
Molecular Weight: 378.787 g/mol	logS: -5.29209	SlogP: 2.7793	Reactive groups: 0

Topological Properties
Globularity: 0.0206842	Sterimol/B1: 2.23125	Sterimol/B2: 2.48673	Sterimol/B3: 4.0562
Sterimol/B4: 7.04974	Sterimol/L: 21.0294

Surface and Volume Properties
Accessible surface: 644.2	Positive charged surface: 321.948	Negative charged surface: 322.252	Volume: 328.875
Hydrophobic surface: 515.494	Hydrophilic surface: 128.706

Pharmacophoric Properties
Hydrogen bond donors: 2	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.