MMsINC Database Search


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MMsINC code: MMs02872714

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO

SMILES:

ClC1(Cl)CC1(C(=O)NC(CC)c1ccc(cc1)C)C

InChI:

InChI=1/C15H19Cl2NO/c1-4-12(11-7-5-10(2)6-8-11)18-13(19)14(3)9-15(14,16)17/h5-8,12H,4,9H2,1-3H3,(H,18,19)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5916 kcal/mol

Physical Properties
Molecular Weight: 300.229 g/mol	logS: -4.42929	SlogP: 4.66162	Reactive groups: 1

Topological Properties
Globularity: 0.0933062	Sterimol/B1: 2.28162	Sterimol/B2: 3.19611	Sterimol/B3: 3.88242
Sterimol/B4: 7.33951	Sterimol/L: 14.6433

Surface and Volume Properties
Accessible surface: 521.294	Positive charged surface: 265.977	Negative charged surface: 255.318	Volume: 285.375
Hydrophobic surface: 365.046	Hydrophilic surface: 156.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.