MMsINC Database Search


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MMsINC code: MMs00424488

Type: Neutral
Formula: C₈H₈ClNO₃

SMILES:

Clc1cc(C(O)=O)c(OCC)nc1

InChI:

InChI=1/C8H8ClNO3/c1-2-13-7-6(8(11)12)3-5(9)4-10-7/h3-4H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5979 kcal/mol

Physical Properties
Molecular Weight: 201.609 g/mol	logS: -1.51928	SlogP: 1.8319	Reactive groups: 0

Topological Properties
Globularity: 0.0241313	Sterimol/B1: 2.37466	Sterimol/B2: 2.376	Sterimol/B3: 4.89753
Sterimol/B4: 4.90458	Sterimol/L: 12.0612

Surface and Volume Properties
Accessible surface: 383.309	Positive charged surface: 231.295	Negative charged surface: 152.014	Volume: 172.875
Hydrophobic surface: 255.201	Hydrophilic surface: 128.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00424489
ASINEX-ZINC04988649