MMsINC Database Search


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MMsINC code: MMs00887888

Type: Ionized
Formula: C₁₄H₁₄Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1NC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H15Cl2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2954 kcal/mol

Physical Properties
Molecular Weight: 315.176 g/mol	logS: -4.40762	SlogP: 2.4882	Reactive groups: 0

Topological Properties
Globularity: 0.0990631	Sterimol/B1: 2.49247	Sterimol/B2: 2.96467	Sterimol/B3: 3.95442
Sterimol/B4: 6.56451	Sterimol/L: 14.7022

Surface and Volume Properties
Accessible surface: 493.092	Positive charged surface: 243.885	Negative charged surface: 249.207	Volume: 267.75
Hydrophobic surface: 415.568	Hydrophilic surface: 77.524

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00887887
CHEMDIV-ZINC02773401