MMsINC Database Search


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MMsINC code: MMs02688489

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

Clc1ccccc1CNC(=O)C1CC1

InChI:

InChI=1/C11H12ClNO/c12-10-4-2-1-3-9(10)7-13-11(14)8-5-6-8/h1-4,8H,5-7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0937 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -2.57416	SlogP: 2.6326	Reactive groups: 0

Topological Properties
Globularity: 0.0861247	Sterimol/B1: 2.42479	Sterimol/B2: 3.00843	Sterimol/B3: 3.71793
Sterimol/B4: 5.96076	Sterimol/L: 13.3349

Surface and Volume Properties
Accessible surface: 429.146	Positive charged surface: 226.699	Negative charged surface: 202.447	Volume: 200.625
Hydrophobic surface: 338.813	Hydrophilic surface: 90.333

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.