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MMsINC code: MMs02674857

Type: Ionized
Formula: C₁₄H₁₂Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1NC(=O)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C14H13Cl2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.932 kcal/mol

Physical Properties
Molecular Weight: 313.16 g/mol	logS: -3.2433	SlogP: 2.2642	Reactive groups: 0

Topological Properties
Globularity: 0.113228	Sterimol/B1: 2.48669	Sterimol/B2: 3.04762	Sterimol/B3: 3.86261
Sterimol/B4: 6.465	Sterimol/L: 14.0163

Surface and Volume Properties
Accessible surface: 493.27	Positive charged surface: 223.214	Negative charged surface: 270.056	Volume: 263.625
Hydrophobic surface: 386.283	Hydrophilic surface: 106.987

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

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Parent related molecule:

MMs02674856
PUBCHEM-ZINC00398702