MMsINC Database Search


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MMsINC code: MMs00069528

Type: Neutral
Formula: C₁₆H₁₂ClNO₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(Oc1ccc(cc1OC)C(=O)C)=O

InChI:

InChI=1/C16H12ClNO6/c1-9(19)10-3-6-14(15(7-10)23-2)24-16(20)12-5-4-11(18(21)22)8-13(12)17/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.518 kcal/mol

Physical Properties
Molecular Weight: 349.726 g/mol	logS: -5.38611	SlogP: 3.6786	Reactive groups: 0

Topological Properties
Globularity: 0.059835	Sterimol/B1: 2.6127	Sterimol/B2: 3.83593	Sterimol/B3: 4.80597
Sterimol/B4: 6.91232	Sterimol/L: 17.7129

Surface and Volume Properties
Accessible surface: 566.759	Positive charged surface: 273.335	Negative charged surface: 293.424	Volume: 290.375
Hydrophobic surface: 420.921	Hydrophilic surface: 145.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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.