MMsINC Database Search


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MMsINC code: MMs01280701

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1NC(=O)COC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14Cl2N2O3/c19-13-5-3-6-14(20)18(13)22-16(23)10-25-17(24)8-11-9-21-15-7-2-1-4-12(11)15/h1-7,9,21H,8,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.95 kcal/mol

Physical Properties
Molecular Weight: 377.227 g/mol	logS: -5.58299	SlogP: 4.19907	Reactive groups: 1

Topological Properties
Globularity: 0.027726	Sterimol/B1: 2.64656	Sterimol/B2: 3.29487	Sterimol/B3: 3.37885
Sterimol/B4: 6.86799	Sterimol/L: 18.9481

Surface and Volume Properties
Accessible surface: 616.407	Positive charged surface: 299.973	Negative charged surface: 313	Volume: 325.875
Hydrophobic surface: 498.598	Hydrophilic surface: 117.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.