MMsINC Database Search


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MMsINC code: MMs01714603

Type: Neutral
Formula: C₁₄H₁₆ClNO

SMILES:

Clc1ccc(cc1)CNC(=O)CC1CCC=C1

InChI:

InChI=1/C14H16ClNO/c15-13-7-5-12(6-8-13)10-16-14(17)9-11-3-1-2-4-11/h1,3,5-8,11H,2,4,9-10H2,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8057 kcal/mol

Physical Properties
Molecular Weight: 249.741 g/mol	logS: -3.26895	SlogP: 3.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0575695	Sterimol/B1: 2.52463	Sterimol/B2: 2.89618	Sterimol/B3: 4.10874
Sterimol/B4: 4.69702	Sterimol/L: 16.6227

Surface and Volume Properties
Accessible surface: 496.194	Positive charged surface: 291.569	Negative charged surface: 204.625	Volume: 247.5
Hydrophobic surface: 419.992	Hydrophilic surface: 76.202

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.