MMsINC Database Search


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MMsINC code: MMs02913959

Type: Ionized
Formula: C₁₇H₉Cl₃NO₂-

SMILES:

Clc1c(ccc(Cl)c1Cl)-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H10Cl3NO2/c1-8-2-5-13-10(6-8)11(17(22)23)7-14(21-13)9-3-4-12(18)16(20)15(9)19/h2-7H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0763 kcal/mol

Physical Properties
Molecular Weight: 365.623 g/mol	logS: -7.27524	SlogP: 4.53392	Reactive groups: 0

Topological Properties
Globularity: 0.0685882	Sterimol/B1: 3.68242	Sterimol/B2: 3.7798	Sterimol/B3: 4.42326
Sterimol/B4: 6.32808	Sterimol/L: 16.3379

Surface and Volume Properties
Accessible surface: 558.107	Positive charged surface: 196.045	Negative charged surface: 354.091	Volume: 299.25
Hydrophobic surface: 461.156	Hydrophilic surface: 96.951

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:

MMs02913958
PUBCHEM-ZINC02738078