MMsINC Database Search


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MMsINC code: MMs00010020

Type: Neutral
Formula: C₁₁H₁₃ClO

SMILES:

ClCCCC(=O)c1ccc(cc1)C

InChI:

InChI=1/C11H13ClO/c1-9-4-6-10(7-5-9)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6351 kcal/mol

Physical Properties
Molecular Weight: 196.677 g/mol	logS: -3.01268	SlogP: 3.19672	Reactive groups: 1

Topological Properties
Globularity: 0.0221535	Sterimol/B1: 2.3781	Sterimol/B2: 2.51222	Sterimol/B3: 3.15299
Sterimol/B4: 4.56599	Sterimol/L: 14.8164

Surface and Volume Properties
Accessible surface: 421.885	Positive charged surface: 229.511	Negative charged surface: 192.374	Volume: 196.375
Hydrophobic surface: 317.022	Hydrophilic surface: 104.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.