MMsINC Database Search


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MMsINC code: MMs03881473

Type: Neutral
Formula: C₁₂H₁₄ClNO

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CC1

InChI:

InChI=1/C12H14ClNO/c13-11-5-1-9(2-6-11)7-8-14-12(15)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6929 kcal/mol

Physical Properties
Molecular Weight: 223.703 g/mol	logS: -2.63563	SlogP: 2.40867	Reactive groups: 0

Topological Properties
Globularity: 0.0572198	Sterimol/B1: 2.51635	Sterimol/B2: 2.92484	Sterimol/B3: 3.56812
Sterimol/B4: 4.83782	Sterimol/L: 15.946

Surface and Volume Properties
Accessible surface: 462.285	Positive charged surface: 254.105	Negative charged surface: 208.18	Volume: 219.625
Hydrophobic surface: 374.169	Hydrophilic surface: 88.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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.