MMsINC Database Search


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MMsINC code: MMs02242634

Type: Neutral
Formula: C₁₃H₁₇ClO₂

SMILES:

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

InChI:

InChI=1/C13H17ClO2/c1-3-10(4-2)9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5867 kcal/mol

Physical Properties
Molecular Weight: 240.73 g/mol	logS: -4.26209	SlogP: 3.933	Reactive groups: 0

Topological Properties
Globularity: 0.0548102	Sterimol/B1: 2.41629	Sterimol/B2: 3.03457	Sterimol/B3: 3.66067
Sterimol/B4: 6.38482	Sterimol/L: 14.9504

Surface and Volume Properties
Accessible surface: 488.12	Positive charged surface: 271.371	Negative charged surface: 216.749	Volume: 239.625
Hydrophobic surface: 405.99	Hydrophilic surface: 82.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.