MMsINC Database Search


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MMsINC code: MMs01638191

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C15H11ClN2O6/c16-11-7-9(18(22)23)5-6-12(11)17-14(20)8-24-15(21)10-3-1-2-4-13(10)19/h1-7,19H,8H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.661 kcal/mol

Physical Properties
Molecular Weight: 350.714 g/mol	logS: -4.92561	SlogP: 2.7493	Reactive groups: 0

Topological Properties
Globularity: 0.0118774	Sterimol/B1: 2.54473	Sterimol/B2: 2.62655	Sterimol/B3: 3.06384
Sterimol/B4: 7.13003	Sterimol/L: 18.5262

Surface and Volume Properties
Accessible surface: 566.57	Positive charged surface: 253.527	Negative charged surface: 313.042	Volume: 283
Hydrophobic surface: 372.957	Hydrophilic surface: 193.613

Pharmacophoric Properties
Hydrogen bond donors: 2	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.