MMsINC Database Search


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MMsINC code: MMs00004541

Type: Neutral
Formula: C₉H₇ClO₂

SMILES:

Clc1cc(ccc1)\C=C\C(O)=O

InChI:

InChI=1/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0023 kcal/mol

Physical Properties
Molecular Weight: 182.606 g/mol	logS: -2.59439	SlogP: 2.4378	Reactive groups: 0

Topological Properties
Globularity: 1.17514e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09862	Sterimol/B3: 2.865
Sterimol/B4: 6.04151	Sterimol/L: 12.1598

Surface and Volume Properties
Accessible surface: 363.497	Positive charged surface: 146.287	Negative charged surface: 217.21	Volume: 164.375
Hydrophobic surface: 262.847	Hydrophilic surface: 100.65

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00004542
ACROSORGANICS-ZINC00151413