MMsINC Database Search


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MMsINC code: MMs03544830

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

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

InChI:

InChI=1/C13H16ClNO/c1-3-10(2)15-13(16)8-7-11-5-4-6-12(14)9-11/h4-10H,3H2,1-2H3,(H,15,16)/b8-7+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2256 kcal/mol

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

Topological Properties
Globularity: 0.0599135	Sterimol/B1: 2.38844	Sterimol/B2: 3.38184	Sterimol/B3: 4.84652
Sterimol/B4: 5.28802	Sterimol/L: 14.7421

Surface and Volume Properties
Accessible surface: 489.333	Positive charged surface: 257.317	Negative charged surface: 232.016	Volume: 240
Hydrophobic surface: 407.735	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.