MMsINC Database Search


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MMsINC code: MMs01274847

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

ClC(C(=O)N1CCc2c1cccc2)C

InChI:

InChI=1/C11H12ClNO/c1-8(12)11(14)13-7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8945 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -2.75734	SlogP: 2.62287	Reactive groups: 0

Topological Properties
Globularity: 0.0689641	Sterimol/B1: 2.42057	Sterimol/B2: 3.70125	Sterimol/B3: 4.76812
Sterimol/B4: 4.77839	Sterimol/L: 12.3519

Surface and Volume Properties
Accessible surface: 400.507	Positive charged surface: 219.815	Negative charged surface: 180.692	Volume: 198.125
Hydrophobic surface: 294.751	Hydrophilic surface: 105.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.