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MMsINC code: MMs02313903

Type: Neutral
Formula: C₁₄H₂₀ClNO₂

SMILES:

ClCCN(CC)c1ccc(cc1)CCCC(O)=O

InChI:

InChI=1/C14H20ClNO2/c1-2-16(11-10-15)13-8-6-12(7-9-13)4-3-5-14(17)18/h6-9H,2-5,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4385 kcal/mol

Physical Properties
Molecular Weight: 269.772 g/mol	logS: -2.83279	SlogP: 3.15897	Reactive groups: 1

Topological Properties
Globularity: 0.0687035	Sterimol/B1: 2.24846	Sterimol/B2: 3.38156	Sterimol/B3: 3.65217
Sterimol/B4: 7.8637	Sterimol/L: 15.3215

Surface and Volume Properties
Accessible surface: 527.212	Positive charged surface: 316.603	Negative charged surface: 210.608	Volume: 269.75
Hydrophobic surface: 321.58	Hydrophilic surface: 205.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02313904
NCID-ZINC01679326