MMsINC Database Search


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MMsINC code: MMs03253903

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

Clc1ccc(cc1)CNC(=O)C(C)C

InChI:

InChI=1/C11H14ClNO/c1-8(2)11(14)13-7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3291 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.6762	SlogP: 2.8786	Reactive groups: 0

Topological Properties
Globularity: 0.0896932	Sterimol/B1: 3.04998	Sterimol/B2: 3.14194	Sterimol/B3: 3.5107
Sterimol/B4: 4.06493	Sterimol/L: 14.4802

Surface and Volume Properties
Accessible surface: 441.706	Positive charged surface: 241.417	Negative charged surface: 200.289	Volume: 208.625
Hydrophobic surface: 358.08	Hydrophilic surface: 83.626

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.