MMsINC Database Search


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MMsINC code: MMs01528997

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

ClCC(=O)NC(Cc1ccccc1)C(=O)C

InChI:

InChI=1/C12H14ClNO2/c1-9(15)11(14-12(16)8-13)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7385 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.69647	SlogP: 1.54167	Reactive groups: 1

Topological Properties
Globularity: 0.168783	Sterimol/B1: 2.31469	Sterimol/B2: 3.55504	Sterimol/B3: 3.62624
Sterimol/B4: 8.56551	Sterimol/L: 11.8982

Surface and Volume Properties
Accessible surface: 456.157	Positive charged surface: 231.158	Negative charged surface: 224.999	Volume: 227
Hydrophobic surface: 320.962	Hydrophilic surface: 135.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.