MMsINC Database Search


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MMsINC code: MMs03278325

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)NC(CC)COC

InChI:

InChI=1/C12H16ClNO2/c1-3-11(8-16-2)14-12(15)9-4-6-10(13)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0902 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -2.93692	SlogP: 2.4948	Reactive groups: 0

Topological Properties
Globularity: 0.0709849	Sterimol/B1: 2.11046	Sterimol/B2: 2.34709	Sterimol/B3: 3.94457
Sterimol/B4: 7.08112	Sterimol/L: 14.4299

Surface and Volume Properties
Accessible surface: 473.105	Positive charged surface: 298.353	Negative charged surface: 174.752	Volume: 232.75
Hydrophobic surface: 427.464	Hydrophilic surface: 45.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.