MMsINC Database Search


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MMsINC code: MMs02354879

Type: Neutral
Formula: C₁₃H₁₈ClNO₂

SMILES:

Clc1cccc(C)c1OCC(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5228 kcal/mol

Physical Properties
Molecular Weight: 255.745 g/mol	logS: -3.54679	SlogP: 2.94352	Reactive groups: 0

Topological Properties
Globularity: 0.0359951	Sterimol/B1: 2.1967	Sterimol/B2: 4.28761	Sterimol/B3: 4.31801
Sterimol/B4: 5.04858	Sterimol/L: 17.2139

Surface and Volume Properties
Accessible surface: 516.836	Positive charged surface: 316	Negative charged surface: 200.836	Volume: 252.375
Hydrophobic surface: 438.382	Hydrophilic surface: 78.454

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.