MMsINC Database Search


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MMsINC code: MMs02097363

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NC1=Cc2c(OC1=O)ccnc2C

InChI:

InChI=1/C16H11ClN2O3/c1-9-12-8-13(16(21)22-14(12)6-7-18-9)19-15(20)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.077 kcal/mol

Physical Properties
Molecular Weight: 314.728 g/mol	logS: -4.56656	SlogP: 2.73332	Reactive groups: 0

Topological Properties
Globularity: 0.0316123	Sterimol/B1: 1.97732	Sterimol/B2: 2.42318	Sterimol/B3: 3.90207
Sterimol/B4: 6.66625	Sterimol/L: 17.49

Surface and Volume Properties
Accessible surface: 523.095	Positive charged surface: 261.271	Negative charged surface: 261.824	Volume: 272.375
Hydrophobic surface: 418.07	Hydrophilic surface: 105.025

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.