MMsINC Database Search


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MMsINC code: MMs00597305

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1ccc(cc1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C14H18ClNO/c1-10-4-3-5-11(2)16(10)14(17)12-6-8-13(15)9-7-12/h6-11H,3-5H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.976 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -3.56788	SlogP: 3.7431	Reactive groups: 0

Topological Properties
Globularity: 0.137022	Sterimol/B1: 1.969	Sterimol/B2: 2.80148	Sterimol/B3: 4.26875
Sterimol/B4: 6.80643	Sterimol/L: 13.4598

Surface and Volume Properties
Accessible surface: 451.302	Positive charged surface: 257.128	Negative charged surface: 194.174	Volume: 244.25
Hydrophobic surface: 399.657	Hydrophilic surface: 51.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.