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MMsINC code: MMs02099851

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CNCC(O)CN1CCCC1=O

InChI:

InChI=1/C14H19ClN2O2/c15-12-5-3-11(4-6-12)8-16-9-13(18)10-17-7-1-2-14(17)19/h3-6,13,16,18H,1-2,7-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1723 kcal/mol

Physical Properties
Molecular Weight: 282.771 g/mol	logS: -1.95624	SlogP: 1.6793	Reactive groups: 0

Topological Properties
Globularity: 0.0806236	Sterimol/B1: 2.82851	Sterimol/B2: 3.66301	Sterimol/B3: 3.9972
Sterimol/B4: 5.04185	Sterimol/L: 17.2373

Surface and Volume Properties
Accessible surface: 541.69	Positive charged surface: 341.32	Negative charged surface: 200.37	Volume: 273
Hydrophobic surface: 456.708	Hydrophilic surface: 84.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02099852
KEYORGANICS-ZINC01391316