MMsINC Database Search


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MMsINC code: MMs01347922

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClC(C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C11H14ClNO/c1-3-9-4-6-10(7-5-9)13-11(14)8(2)12/h4-8H,3H2,1-2H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1795 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -3.6686	SlogP: 3.23467	Reactive groups: 0

Topological Properties
Globularity: 0.0522101	Sterimol/B1: 3.28476	Sterimol/B2: 3.2966	Sterimol/B3: 3.53859
Sterimol/B4: 4.29456	Sterimol/L: 14.6249

Surface and Volume Properties
Accessible surface: 438.162	Positive charged surface: 245.286	Negative charged surface: 192.877	Volume: 207.75
Hydrophobic surface: 293.131	Hydrophilic surface: 145.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.