MMsINC Database Search


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MMsINC code: MMs03423746

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C/C(=O)NC(CC)(C)C

InChI:

InChI=1/C14H17Cl2NO/c1-4-14(2,3)17-13(18)8-6-10-5-7-11(15)12(16)9-10/h5-9H,4H2,1-3H3,(H,17,18)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5444 kcal/mol

Physical Properties
Molecular Weight: 286.202 g/mol	logS: -4.68881	SlogP: 4.3114	Reactive groups: 0

Topological Properties
Globularity: 0.10615	Sterimol/B1: 3.49637	Sterimol/B2: 3.88349	Sterimol/B3: 4.61976
Sterimol/B4: 5.41092	Sterimol/L: 13.8089

Surface and Volume Properties
Accessible surface: 492.893	Positive charged surface: 251.484	Negative charged surface: 241.408	Volume: 267.875
Hydrophobic surface: 425.139	Hydrophilic surface: 67.754

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

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.