MMsINC Database Search


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MMsINC code: MMs00075714

Type: Neutral
Formula: C₁₈H₁₆ClNO

SMILES:

Clc1cc(ccc1)C1CC(=O)Nc2c1cc1CCCc1c2

InChI:

InChI=1/C18H16ClNO/c19-14-6-2-5-13(7-14)15-10-18(21)20-17-9-12-4-1-3-11(12)8-16(15)17/h2,5-9,15H,1,3-4,10H2,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7229 kcal/mol

Physical Properties
Molecular Weight: 297.785 g/mol	logS: -5.39053	SlogP: 4.30274	Reactive groups: 0

Topological Properties
Globularity: 0.195579	Sterimol/B1: 2.40561	Sterimol/B2: 4.13561	Sterimol/B3: 5.23856
Sterimol/B4: 7.35094	Sterimol/L: 12.9716

Surface and Volume Properties
Accessible surface: 511.946	Positive charged surface: 281.905	Negative charged surface: 230.041	Volume: 277.875
Hydrophobic surface: 450.264	Hydrophilic surface: 61.682

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.