MMsINC Database Search


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MMsINC code: MMs02308264

Type: Neutral
Formula: C₉H₁₅Cl₂NO₃

SMILES:

ClC(Cl)(C(=O)NC(CC(C)C)C(O)=O)C

InChI:

InChI=1/C9H15Cl2NO3/c1-5(2)4-6(7(13)14)12-8(15)9(3,10)11/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2337 kcal/mol

Physical Properties
Molecular Weight: 256.129 g/mol	logS: -3.2321	SlogP: 2.2156	Reactive groups: 0

Topological Properties
Globularity: 0.15297	Sterimol/B1: 3.39906	Sterimol/B2: 3.5186	Sterimol/B3: 4.22527
Sterimol/B4: 6.83009	Sterimol/L: 12.1748

Surface and Volume Properties
Accessible surface: 447.57	Positive charged surface: 222.507	Negative charged surface: 225.063	Volume: 222.25
Hydrophobic surface: 176.814	Hydrophilic surface: 270.756

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02308265
NCID-ZINC01672179