MMsINC Database Search


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MMsINC code: MMs02893686

Type: Ionized
Formula: C₁₇H₁₀Cl₂NO₂-

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2Cl)c(C(=O)[O-])c1C

InChI:

InChI=1/C17H11Cl2NO2/c1-9-14(17(21)22)12-6-3-7-13(19)16(12)20-15(9)10-4-2-5-11(18)8-10/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4528 kcal/mol

Physical Properties
Molecular Weight: 331.178 g/mol	logS: -6.2275	SlogP: 3.88052	Reactive groups: 0

Topological Properties
Globularity: 0.0703345	Sterimol/B1: 2.80658	Sterimol/B2: 3.51458	Sterimol/B3: 3.79341
Sterimol/B4: 8.32887	Sterimol/L: 14.2602

Surface and Volume Properties
Accessible surface: 522.021	Positive charged surface: 190.296	Negative charged surface: 325.831	Volume: 285.5
Hydrophobic surface: 438.12	Hydrophilic surface: 83.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02893685
PUBCHEM-ZINC02526100