MMsINC Database Search


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MMsINC code: MMs03578314

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₇

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)\C=C\c1cc([N+](=O)[O-])c(O)c(OC
)c1

InChI:

InChI=1/C16H11ClN2O7/c1-26-15-7-9(6-13(16(15)21)19(24)25)2-5-14(20)10-3-4-11(17)12(8-10)18(22)23/h2-8,21H,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.852 kcal/mol

Physical Properties
Molecular Weight: 378.724 g/mol	logS: -5.96669	SlogP: 3.7667	Reactive groups: 1

Topological Properties
Globularity: 0.00333414	Sterimol/B1: 1.969	Sterimol/B2: 2.36776	Sterimol/B3: 2.38245
Sterimol/B4: 8.07631	Sterimol/L: 17.5345

Surface and Volume Properties
Accessible surface: 585.562	Positive charged surface: 244.698	Negative charged surface: 340.864	Volume: 303.25
Hydrophobic surface: 353.026	Hydrophilic surface: 232.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.