MMsINC Database Search


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MMsINC code: MMs03859889

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1ccc(cc1)\C=C/C(=O)NC(CC)C

InChI:

InChI=1/C13H16ClNO/c1-3-10(2)15-13(16)9-6-11-4-7-12(14)8-5-11/h4-10H,3H2,1-2H3,(H,15,16)/b9-6-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4424 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.62731	SlogP: 3.2679	Reactive groups: 0

Topological Properties
Globularity: 0.161097	Sterimol/B1: 1.99898	Sterimol/B2: 4.30744	Sterimol/B3: 5.1757
Sterimol/B4: 5.5908	Sterimol/L: 12.8102

Surface and Volume Properties
Accessible surface: 476.451	Positive charged surface: 268.166	Negative charged surface: 208.285	Volume: 238.875
Hydrophobic surface: 412.729	Hydrophilic surface: 63.722

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.