MMsINC Database Search


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MMsINC code: MMs03277699

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NCCCC

InChI:

InChI=1/C13H15Cl2NO/c1-2-3-8-16-13(17)7-5-10-4-6-11(14)12(15)9-10/h4-7,9H,2-3,8H2,1H3,(H,16,17)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4172 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -4.54961	SlogP: 3.9229	Reactive groups: 0

Topological Properties
Globularity: 0.0101304	Sterimol/B1: 2.37511	Sterimol/B2: 2.37636	Sterimol/B3: 4.53167
Sterimol/B4: 4.64161	Sterimol/L: 18.3288

Surface and Volume Properties
Accessible surface: 518.642	Positive charged surface: 261.685	Negative charged surface: 256.957	Volume: 252.75
Hydrophobic surface: 441.955	Hydrophilic surface: 76.687

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.