MMsINC Database Search


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MMsINC code: MMs02310058

Type: Neutral
Formula: C₁₄H₁₆ClNO

SMILES:

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

InChI:

InChI=1/C14H16ClNO/c1-11(2)16-14(17)6-4-3-5-12-7-9-13(15)10-8-12/h3-11H,1-2H3,(H,16,17)/b5-3+,6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7922 kcal/mol

Physical Properties
Molecular Weight: 249.741 g/mol	logS: -4.55826	SlogP: 3.434	Reactive groups: 0

Topological Properties
Globularity: 0.020497	Sterimol/B1: 2.20424	Sterimol/B2: 3.1098	Sterimol/B3: 4.29662
Sterimol/B4: 4.70335	Sterimol/L: 18.1926

Surface and Volume Properties
Accessible surface: 524.271	Positive charged surface: 266.979	Negative charged surface: 257.292	Volume: 249.75
Hydrophobic surface: 437.198	Hydrophilic surface: 87.073

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.