MMsINC Database Search


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MMsINC code: MMs01577690

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1ccc(cc1)C(NC(=O)COC(=O)c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C17H15ClN2O5/c1-11(12-6-8-13(18)9-7-12)19-16(21)10-25-17(22)14-4-2-3-5-15(14)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5704 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -5.55881	SlogP: 3.3779	Reactive groups: 0

Topological Properties
Globularity: 0.0449983	Sterimol/B1: 2.06736	Sterimol/B2: 2.82011	Sterimol/B3: 4.22596
Sterimol/B4: 7.40218	Sterimol/L: 19.2925

Surface and Volume Properties
Accessible surface: 607.266	Positive charged surface: 279.181	Negative charged surface: 328.085	Volume: 313.75
Hydrophobic surface: 451.364	Hydrophilic surface: 155.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.