MMsINC Database Search


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MMsINC code: MMs00583694

Type: Neutral
Formula: C₁₃H₁₈ClNO

SMILES:

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

InChI:

InChI=1/C13H18ClNO/c1-3-4-10(2)15-13(16)9-11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.744 kcal/mol

Physical Properties
Molecular Weight: 239.746 g/mol	logS: -3.69818	SlogP: 3.18727	Reactive groups: 0

Topological Properties
Globularity: 0.0646565	Sterimol/B1: 2.57093	Sterimol/B2: 3.41399	Sterimol/B3: 3.43669
Sterimol/B4: 6.01797	Sterimol/L: 15.8246

Surface and Volume Properties
Accessible surface: 492.141	Positive charged surface: 296.254	Negative charged surface: 195.887	Volume: 244.125
Hydrophobic surface: 417.919	Hydrophilic surface: 74.222

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.