MMsINC Database Search


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MMsINC code: MMs01578429

Type: Neutral
Formula: C₁₇H₁₄ClNO₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OC(C(=O)c1ccc(OC)cc1)C)=O

InChI:

InChI=1/C17H14ClNO6/c1-10(16(20)11-3-6-13(24-2)7-4-11)25-17(21)12-5-8-14(18)15(9-12)19(22)23/h3-10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.278 kcal/mol

Physical Properties
Molecular Weight: 363.753 g/mol	logS: -5.76797	SlogP: 3.685	Reactive groups: 0

Topological Properties
Globularity: 0.037852	Sterimol/B1: 2.08651	Sterimol/B2: 4.47764	Sterimol/B3: 4.62856
Sterimol/B4: 4.88238	Sterimol/L: 19.3875

Surface and Volume Properties
Accessible surface: 595.939	Positive charged surface: 287.939	Negative charged surface: 308	Volume: 309.875
Hydrophobic surface: 429.136	Hydrophilic surface: 166.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.