MMsINC Database Search


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MMsINC code: MMs03277042

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NCCCCC

InChI:

InChI=1/C14H17Cl2NO/c1-2-3-4-10-17-14(18)9-8-11-12(15)6-5-7-13(11)16/h5-9H,2-4,10H2,1H3,(H,17,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5866 kcal/mol

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

Topological Properties
Globularity: 0.0224891	Sterimol/B1: 2.88509	Sterimol/B2: 3.42572	Sterimol/B3: 3.9897
Sterimol/B4: 4.91426	Sterimol/L: 18.3354

Surface and Volume Properties
Accessible surface: 542.079	Positive charged surface: 300.333	Negative charged surface: 241.746	Volume: 267.625
Hydrophobic surface: 467.761	Hydrophilic surface: 74.318

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.