MMsINC Database Search


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MMsINC code: MMs02157665

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(Oc1ccc(cc1OC)CCC(=O)C)=O

InChI:

InChI=1/C18H16ClNO6/c1-11(21)3-4-12-5-8-16(17(9-12)25-2)26-18(22)14-7-6-13(19)10-15(14)20(23)24/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.268 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -5.3295	SlogP: 3.99757	Reactive groups: 1

Topological Properties
Globularity: 0.0434366	Sterimol/B1: 2.33096	Sterimol/B2: 4.35531	Sterimol/B3: 4.58415
Sterimol/B4: 5.93242	Sterimol/L: 20.0706

Surface and Volume Properties
Accessible surface: 621.923	Positive charged surface: 323.899	Negative charged surface: 298.023	Volume: 326.125
Hydrophobic surface: 493.946	Hydrophilic surface: 127.977

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.