MMsINC Database Search


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MMsINC code: MMs02361442

Type: Ionized
Formula: C₁₀H₁₀ClO₂-

SMILES:

ClCCCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C10H11ClO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2,7H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2482 kcal/mol

Physical Properties
Molecular Weight: 197.641 g/mol	logS: -2.61681	SlogP: 1.22147	Reactive groups: 1

Topological Properties
Globularity: 0.068083	Sterimol/B1: 2.43502	Sterimol/B2: 2.50186	Sterimol/B3: 4.21311
Sterimol/B4: 4.85005	Sterimol/L: 13.3099

Surface and Volume Properties
Accessible surface: 398.522	Positive charged surface: 184.837	Negative charged surface: 213.685	Volume: 184.125
Hydrophobic surface: 238.097	Hydrophilic surface: 160.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs02361441
NCID-ZINC01748348