MMsINC Database Search


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MMsINC code: MMs02872716

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)=44.2095 kcal/mol

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

Topological Properties
Globularity: 0.125417	Sterimol/B1: 2.29344	Sterimol/B2: 2.88411	Sterimol/B3: 5.55593
Sterimol/B4: 8.39421	Sterimol/L: 14.5201

Surface and Volume Properties
Accessible surface: 532.781	Positive charged surface: 259.886	Negative charged surface: 272.895	Volume: 285.5
Hydrophobic surface: 367.169	Hydrophilic surface: 165.612

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.