MMsINC Database Search


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MMsINC code: MMs02684576

Type: Neutral
Formula: C₁₄H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NC1CCCC1

InChI:

InChI=1/C14H15Cl2NO/c15-11-7-5-10(13(16)9-11)6-8-14(18)17-12-3-1-2-4-12/h5-9,12H,1-4H2,(H,17,18)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1614 kcal/mol

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

Topological Properties
Globularity: 0.0416995	Sterimol/B1: 2.55754	Sterimol/B2: 3.33162	Sterimol/B3: 3.67677
Sterimol/B4: 6.53158	Sterimol/L: 16.7605

Surface and Volume Properties
Accessible surface: 517.184	Positive charged surface: 251.174	Negative charged surface: 266.01	Volume: 262.125
Hydrophobic surface: 474.894	Hydrophilic surface: 42.29

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.