MMsINC Database Search


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MMsINC code: MMs03552770

Type: Neutral
Formula: C₁₄H₁₅Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C/C(=O)NC1CCCC1

InChI:

InChI=1/C14H15Cl2NO/c15-12-6-3-7-13(16)11(12)8-9-14(18)17-10-4-1-2-5-10/h3,6-10H,1-2,4-5H2,(H,17,18)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2429 kcal/mol

Physical Properties
Molecular Weight: 284.186 g/mol	logS: -4.46133	SlogP: 4.0654	Reactive groups: 0

Topological Properties
Globularity: 0.137915	Sterimol/B1: 2.42296	Sterimol/B2: 4.14254	Sterimol/B3: 4.81211
Sterimol/B4: 6.09065	Sterimol/L: 13.1884

Surface and Volume Properties
Accessible surface: 494.276	Positive charged surface: 272.266	Negative charged surface: 222.01	Volume: 259.625
Hydrophobic surface: 475.981	Hydrophilic surface: 18.295

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.