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NCID-ZINC01646628

MMsINC code: MMs02287258

Type: Neutral
Formula: C₈H₄ClNO₂

SMILES:

Clc1cc(ccc1C(O)=O)C#N

InChI:

InChI=1/C8H4ClNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3237 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.578 g/mol	logS: -2.4395	SlogP: 1.90988	Reactive groups: 0

Topological Properties
Globularity: 1.57773e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09877	Sterimol/B3: 2.45292
Sterimol/B4: 6.10683	Sterimol/L: 11.7663

Surface and Volume Properties
Accessible surface: 338.939	Positive charged surface: 145.235	Negative charged surface: 193.705	Volume: 149.5
Hydrophobic surface: 174.229	Hydrophilic surface: 164.71

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

MMs02287259
NCID-ZINC01646628