MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC02581982

MMsINC code: MMs02904114

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

Clc1cccc(OC)c1C(O)=O

InChI:

InChI=1/C8H7ClO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.724 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -2.13895	SlogP: 2.0468	Reactive groups: 0

Topological Properties
Globularity: 0.0632938	Sterimol/B1: 2.68779	Sterimol/B2: 3.04531	Sterimol/B3: 3.75491
Sterimol/B4: 5.59791	Sterimol/L: 10.3319

Surface and Volume Properties
Accessible surface: 358.374	Positive charged surface: 190.398	Negative charged surface: 167.976	Volume: 156.375
Hydrophobic surface: 265.794	Hydrophilic surface: 92.58

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02904115
PUBCHEM-ZINC02581982