MMsINC Database Search


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MMsINC code: MMs02361441

Type: Neutral
Formula: C₁₀H₁₁ClO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0938 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.35636	SlogP: 2.55617	Reactive groups: 1

Topological Properties
Globularity: 0.0575125	Sterimol/B1: 2.48567	Sterimol/B2: 2.53407	Sterimol/B3: 4.20076
Sterimol/B4: 4.83092	Sterimol/L: 13.8235

Surface and Volume Properties
Accessible surface: 401.698	Positive charged surface: 213.122	Negative charged surface: 188.576	Volume: 185.375
Hydrophobic surface: 235.126	Hydrophilic surface: 166.572

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

MMs02361442
NCID-ZINC01748348