MMsINC Database Search


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MMsINC code: MMs00836456

Type: Neutral
Formula: C₁₆H₁₀ClFN₂O₃

SMILES:

Clc1cc(F)ccc1NC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H10ClFN2O3/c17-12-7-9(18)5-6-13(12)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-7H,8H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2199 kcal/mol

Physical Properties
Molecular Weight: 332.718 g/mol	logS: -4.96043	SlogP: 2.7138	Reactive groups: 0

Topological Properties
Globularity: 0.0789232	Sterimol/B1: 2.97266	Sterimol/B2: 3.80108	Sterimol/B3: 5.22577
Sterimol/B4: 5.29981	Sterimol/L: 15.7408

Surface and Volume Properties
Accessible surface: 537.141	Positive charged surface: 244.581	Negative charged surface: 292.56	Volume: 275.25
Hydrophobic surface: 424.031	Hydrophilic surface: 113.11

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.