MMsINC Database Search


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MMsINC code: MMs01362893

Type: Neutral
Formula: C₁₈H₁₈ClNO₇

SMILES:

Clc1cc([N+](=O)[O-])ccc1OC(=O)CCc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H18ClNO7/c1-24-15-8-11(9-16(25-2)18(15)26-3)4-7-17(21)27-14-6-5-12(20(22)23)10-13(14)19/h5-6,8-10H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.547 kcal/mol

Physical Properties
Molecular Weight: 395.795 g/mol	logS: -5.11799	SlogP: 3.81217	Reactive groups: 0

Topological Properties
Globularity: 0.0194401	Sterimol/B1: 2.33138	Sterimol/B2: 2.67927	Sterimol/B3: 3.02442
Sterimol/B4: 9.52378	Sterimol/L: 19.9008

Surface and Volume Properties
Accessible surface: 654.077	Positive charged surface: 399.984	Negative charged surface: 254.093	Volume: 342.5
Hydrophobic surface: 524.412	Hydrophilic surface: 129.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.