MMsINC Database Search


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MMsINC code: MMs01194958

Type: Ionized
Formula: C₁₈H₁₅ClNO₂-

SMILES:

Clc1ccc(cc1)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H16ClNO2/c1-20-11-16(14-4-2-3-5-17(14)20)15(10-18(21)22)12-6-8-13(19)9-7-12/h2-9,11,15H,10H2,1H3,(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4772 kcal/mol

Physical Properties
Molecular Weight: 312.776 g/mol	logS: -4.11878	SlogP: 3.4628	Reactive groups: 0

Topological Properties
Globularity: 0.32097	Sterimol/B1: 2.12249	Sterimol/B2: 3.63188	Sterimol/B3: 6.08758
Sterimol/B4: 7.77783	Sterimol/L: 13.5411

Surface and Volume Properties
Accessible surface: 536.567	Positive charged surface: 266.433	Negative charged surface: 267.868	Volume: 297.125
Hydrophobic surface: 439.796	Hydrophilic surface: 96.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01194957
COMGENEX-ZINC06724321