MMsINC Database Search


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MMsINC code: MMs03039472

Type: Ionized
Formula: C₁₂H₁₂Cl₂NO₃-

SMILES:

Clc1cc(Cl)cc(C(N)(C(=O)[O-])C2CC2)c1OC

InChI:

InChI=1/C12H13Cl2NO3/c1-18-10-8(4-7(13)5-9(10)14)12(15,11(16)17)6-2-3-6/h4-6H,2-3,15H2,1H3,(H,16,17)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.713 kcal/mol

Physical Properties
Molecular Weight: 289.138 g/mol	logS: -3.45376	SlogP: 1.6274	Reactive groups: 0

Topological Properties
Globularity: 0.318727	Sterimol/B1: 2.19552	Sterimol/B2: 3.70766	Sterimol/B3: 4.92983
Sterimol/B4: 7.9945	Sterimol/L: 11.1625

Surface and Volume Properties
Accessible surface: 451.744	Positive charged surface: 197.982	Negative charged surface: 253.763	Volume: 247
Hydrophobic surface: 311.407	Hydrophilic surface: 140.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03039471
PUBCHEM-ZINC03677473