MMsINC Database Search


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MMsINC code: MMs03357671

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

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

InChI:

InChI=1/C12H16ClNO/c1-3-9(2)14-12(15)8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.827 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -3.18296	SlogP: 2.79717	Reactive groups: 0

Topological Properties
Globularity: 0.0761783	Sterimol/B1: 2.02832	Sterimol/B2: 3.22589	Sterimol/B3: 3.66239
Sterimol/B4: 5.64863	Sterimol/L: 14.5078

Surface and Volume Properties
Accessible surface: 463.832	Positive charged surface: 268.629	Negative charged surface: 195.203	Volume: 226.5
Hydrophobic surface: 391.852	Hydrophilic surface: 71.98

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.