MMsINC Database Search


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MMsINC code: MMs03278349

Type: Neutral
Formula: C₁₅H₂₀ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)N(CCC)CCC

InChI:

InChI=1/C15H20ClNO/c1-3-11-17(12-4-2)15(18)10-9-13-7-5-6-8-14(13)16/h5-10H,3-4,11-12H2,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0682 kcal/mol

Physical Properties
Molecular Weight: 265.784 g/mol	logS: -3.72309	SlogP: 4.0018	Reactive groups: 0

Topological Properties
Globularity: 0.0489662	Sterimol/B1: 2.18811	Sterimol/B2: 2.77528	Sterimol/B3: 3.32282
Sterimol/B4: 8.93729	Sterimol/L: 15.3635

Surface and Volume Properties
Accessible surface: 532.613	Positive charged surface: 299.996	Negative charged surface: 232.617	Volume: 274.25
Hydrophobic surface: 457.794	Hydrophilic surface: 74.819

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.