MMsINC Database Search


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MMsINC code: MMs03544826

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NC(CC)C

InChI:

InChI=1/C13H15Cl2NO/c1-3-9(2)16-13(17)7-5-10-4-6-11(14)8-12(10)15/h4-9H,3H2,1-2H3,(H,16,17)/b7-5+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5125 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -4.3616	SlogP: 3.9213	Reactive groups: 0

Topological Properties
Globularity: 0.0592278	Sterimol/B1: 2.31125	Sterimol/B2: 2.38636	Sterimol/B3: 4.85821
Sterimol/B4: 6.17729	Sterimol/L: 15.8976

Surface and Volume Properties
Accessible surface: 509.473	Positive charged surface: 236.746	Negative charged surface: 272.727	Volume: 254
Hydrophobic surface: 427.875	Hydrophilic surface: 81.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.