MMsINC Database Search


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MMsINC code: MMs03277048

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6253 kcal/mol

Physical Properties
Molecular Weight: 286.202 g/mol	logS: -5.06483	SlogP: 4.313	Reactive groups: 0

Topological Properties
Globularity: 0.00990452	Sterimol/B1: 2.37615	Sterimol/B2: 2.37671	Sterimol/B3: 4.08282
Sterimol/B4: 5.02503	Sterimol/L: 19.4836

Surface and Volume Properties
Accessible surface: 546.521	Positive charged surface: 281.102	Negative charged surface: 265.419	Volume: 270.125
Hydrophobic surface: 473.188	Hydrophilic surface: 73.333

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.