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ACROSORGANICS-ZINC00164579

MMsINC code: MMs00006205

Type: Neutral
Formula: C₆H₄ClNO₂

SMILES:

Clc1ncc(cc1)C(O)=O

InChI:

InChI=1/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3274 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.556 g/mol	logS: -1.14169	SlogP: 1.4332	Reactive groups: 0

Topological Properties
Globularity: 2.29219e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0983	Sterimol/B3: 2.51633
Sterimol/B4: 4.65805	Sterimol/L: 10.9652

Surface and Volume Properties
Accessible surface: 303.588	Positive charged surface: 139.13	Negative charged surface: 164.458	Volume: 128.25
Hydrophobic surface: 186.992	Hydrophilic surface: 116.596

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

MMs00006206
ACROSORGANICS-ZINC00164579