MMsINC Database Search


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MMsINC code: MMs00655785

Type: Neutral
Formula: C₁₃H₁₈ClNO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)NCC(C)C

InChI:

InChI=1/C13H18ClNO2/c1-4-17-12-6-5-10(7-11(12)14)13(16)15-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.385 kcal/mol

Physical Properties
Molecular Weight: 255.745 g/mol	logS: -3.37364	SlogP: 3.1245	Reactive groups: 0

Topological Properties
Globularity: 0.0231337	Sterimol/B1: 2.72158	Sterimol/B2: 3.27556	Sterimol/B3: 4.37424
Sterimol/B4: 4.62978	Sterimol/L: 16.9383

Surface and Volume Properties
Accessible surface: 510.308	Positive charged surface: 308.443	Negative charged surface: 201.865	Volume: 250
Hydrophobic surface: 404.506	Hydrophilic surface: 105.802

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