MMsINC Database Search


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MMsINC code: MMs00051386

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1cc(cc(C)c1N)C(O)=O

InChI:

InChI=1/C8H8ClNO2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9873 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.96992	SlogP: 1.92882	Reactive groups: 0

Topological Properties
Globularity: 0.0143812	Sterimol/B1: 2.10088	Sterimol/B2: 2.39003	Sterimol/B3: 2.512
Sterimol/B4: 7.03917	Sterimol/L: 10.5983

Surface and Volume Properties
Accessible surface: 353.067	Positive charged surface: 180.674	Negative charged surface: 172.393	Volume: 160.75
Hydrophobic surface: 212.952	Hydrophilic surface: 140.115

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00051387
APOLLO-ZINC02243830