MMsINC Database Search


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MMsINC code: MMs03346329

Type: Neutral
Formula: C₁₈H₁₈ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NCCCc1ccccc1

InChI:

InChI=1/C18H18ClNO/c19-17-11-5-4-10-16(17)12-13-18(21)20-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-13H,6,9,14H2,(H,20,21)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1436 kcal/mol

Physical Properties
Molecular Weight: 299.801 g/mol	logS: -4.80226	SlogP: 4.10217	Reactive groups: 0

Topological Properties
Globularity: 0.0291833	Sterimol/B1: 3.19594	Sterimol/B2: 3.61711	Sterimol/B3: 3.61941
Sterimol/B4: 5.91606	Sterimol/L: 19.1725

Surface and Volume Properties
Accessible surface: 584.504	Positive charged surface: 305.301	Negative charged surface: 279.203	Volume: 300.5
Hydrophobic surface: 531.794	Hydrophilic surface: 52.71

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.