MMsINC Database Search


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MMsINC code: MMs00606219

Type: Neutral
Formula: C₁₆H₁₂ClNO₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(Oc1ccc(cc1OCC)C=O)=O

InChI:

InChI=1/C16H12ClNO6/c1-2-23-15-7-10(9-19)3-6-14(15)24-16(20)12-5-4-11(17)8-13(12)18(21)22/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.205 kcal/mol

Physical Properties
Molecular Weight: 349.726 g/mol	logS: -5.40716	SlogP: 3.6786	Reactive groups: 1

Topological Properties
Globularity: 0.0507436	Sterimol/B1: 2.18071	Sterimol/B2: 3.06208	Sterimol/B3: 3.39932
Sterimol/B4: 8.79403	Sterimol/L: 16.1965

Surface and Volume Properties
Accessible surface: 561.908	Positive charged surface: 267.328	Negative charged surface: 294.581	Volume: 291.75
Hydrophobic surface: 386.683	Hydrophilic surface: 175.225

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.