MMsINC Database Search


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MMsINC code: MMs02304544

Type: Neutral
Formula: C₁₃H₁₆ClNO₃

SMILES:

ClCCNCC(=O)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C13H16ClNO3/c14-7-8-15-9-12(16)11-4-1-10(2-5-11)3-6-13(17)18/h1-2,4-5,15H,3,6-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8439 kcal/mol

Physical Properties
Molecular Weight: 269.728 g/mol	logS: -2.1348	SlogP: 1.71487	Reactive groups: 1

Topological Properties
Globularity: 0.031056	Sterimol/B1: 2.64542	Sterimol/B2: 2.72739	Sterimol/B3: 3.50488
Sterimol/B4: 5.08839	Sterimol/L: 18.735

Surface and Volume Properties
Accessible surface: 519.344	Positive charged surface: 300.319	Negative charged surface: 219.025	Volume: 250
Hydrophobic surface: 296.22	Hydrophilic surface: 223.124

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02304545
NCID-ZINC01668464