MMsINC Database Search


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MMsINC code: MMs01586616

Type: Neutral
Formula: C₁₇H₁₂ClNO₅

SMILES:

Clc1cc2c(OC(=O)C=C2COc2ccc([N+](=O)[O-])cc2)cc1C

InChI:

InChI=1/C17H12ClNO5/c1-10-6-16-14(8-15(10)18)11(7-17(20)24-16)9-23-13-4-2-12(3-5-13)19(21)22/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6777 kcal/mol

Physical Properties
Molecular Weight: 345.738 g/mol	logS: -6.3103	SlogP: 3.93802	Reactive groups: 0

Topological Properties
Globularity: 0.00506844	Sterimol/B1: 2.37551	Sterimol/B2: 2.51204	Sterimol/B3: 3.9084
Sterimol/B4: 7.55341	Sterimol/L: 17.6514

Surface and Volume Properties
Accessible surface: 555.632	Positive charged surface: 229.809	Negative charged surface: 325.823	Volume: 291.375
Hydrophobic surface: 402.686	Hydrophilic surface: 152.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.