MMsINC Database Search


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MMsINC code: MMs01355198

Type: Neutral
Formula: C₁₆H₈Cl₃NO₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C=1Oc2c(cc(Cl)cc2Cl)C(=O)C=1C

InChI:

InChI=1/C16H8Cl3NO4/c1-7-14(21)10-5-9(17)6-12(19)16(10)24-15(7)8-2-3-11(18)13(4-8)20(22)23/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9581 kcal/mol

Physical Properties
Molecular Weight: 384.602 g/mol	logS: -7.55854	SlogP: 5.5613	Reactive groups: 1

Topological Properties
Globularity: 0.0584399	Sterimol/B1: 2.17748	Sterimol/B2: 2.89598	Sterimol/B3: 3.8199
Sterimol/B4: 8.00455	Sterimol/L: 16.6397

Surface and Volume Properties
Accessible surface: 546.592	Positive charged surface: 170.402	Negative charged surface: 376.19	Volume: 294.25
Hydrophobic surface: 436.601	Hydrophilic surface: 109.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.