MMsINC Database Search


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MMsINC code: MMs02893664

Type: Ionized
Formula: C₁₇H₉Cl₃NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(ccc(Cl)c2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H10Cl3NO2/c1-8-13(19)5-4-10-12(17(22)23)7-15(21-16(8)10)11-3-2-9(18)6-14(11)20/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)=66.1802 kcal/mol

Physical Properties
Molecular Weight: 365.623 g/mol	logS: -6.96179	SlogP: 4.53392	Reactive groups: 0

Topological Properties
Globularity: 0.0775203	Sterimol/B1: 2.12519	Sterimol/B2: 3.1363	Sterimol/B3: 4.81208
Sterimol/B4: 8.99509	Sterimol/L: 15.4864

Surface and Volume Properties
Accessible surface: 544.101	Positive charged surface: 179.12	Negative charged surface: 358.234	Volume: 300.25
Hydrophobic surface: 452.302	Hydrophilic surface: 91.799

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

search links for this molecule:

Parent related molecule:

MMs02893663
PUBCHEM-ZINC02526082