MMsINC Database Search


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MMsINC code: MMs00883777

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)CN1c2c(OC1=O)cccc2

InChI:

InChI=1/C16H13ClN2O3/c17-12-6-2-1-5-11(12)9-18-15(20)10-19-13-7-3-4-8-14(13)22-16(19)21/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9046 kcal/mol

Physical Properties
Molecular Weight: 316.744 g/mol	logS: -4.73113	SlogP: 3.2416	Reactive groups: 0

Topological Properties
Globularity: 0.0364369	Sterimol/B1: 3.10309	Sterimol/B2: 3.24021	Sterimol/B3: 4.35398
Sterimol/B4: 5.37219	Sterimol/L: 16.5876

Surface and Volume Properties
Accessible surface: 543.601	Positive charged surface: 275.326	Negative charged surface: 268.275	Volume: 279
Hydrophobic surface: 427.846	Hydrophilic surface: 115.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.