MMsINC Database Search


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MMsINC code: MMs02284673

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₃

SMILES:

ClCC[N+]([O-])(CCCl)c1ccc(cc1)CCCC(O)=O

InChI:

InChI=1/C14H19Cl2NO3/c15-8-10-17(20,11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2742 kcal/mol

Physical Properties
Molecular Weight: 320.216 g/mol	logS: -3.60415	SlogP: 3.37657	Reactive groups: 1

Topological Properties
Globularity: 0.0780688	Sterimol/B1: 2.37024	Sterimol/B2: 4.75849	Sterimol/B3: 5.1625
Sterimol/B4: 5.80454	Sterimol/L: 15.6553

Surface and Volume Properties
Accessible surface: 552.123	Positive charged surface: 287.613	Negative charged surface: 264.509	Volume: 287.75
Hydrophobic surface: 292.076	Hydrophilic surface: 260.047

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

MMs02284674
NCID-ZINC01643120