MMsINC Database Search


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MMsINC code: MMs02314421

Type: Neutral
Formula: C₁₄H₂₀ClNO₂

SMILES:

ClCCN(Cc1ccc(cc1)CCC(O)=O)CC

InChI:

InChI=1/C14H20ClNO2/c1-2-16(10-9-15)11-13-5-3-12(4-6-13)7-8-14(17)18/h3-6H,2,7-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8734 kcal/mol

Physical Properties
Molecular Weight: 269.772 g/mol	logS: -2.26161	SlogP: 3.03087	Reactive groups: 1

Topological Properties
Globularity: 0.0652814	Sterimol/B1: 2.11262	Sterimol/B2: 3.07661	Sterimol/B3: 3.80355
Sterimol/B4: 7.9112	Sterimol/L: 15.8602

Surface and Volume Properties
Accessible surface: 525.182	Positive charged surface: 316.114	Negative charged surface: 209.068	Volume: 267.625
Hydrophobic surface: 326.39	Hydrophilic surface: 198.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.