MMsINC Database Search


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MMsINC code: MMs03276764

Type: Neutral
Formula: C₁₅H₂₀ClNO

SMILES:

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

InChI:

InChI=1/C15H20ClNO/c1-2-3-4-5-12-17-15(18)11-8-13-6-9-14(16)10-7-13/h6-11H,2-5,12H2,1H3,(H,17,18)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4914 kcal/mol

Physical Properties
Molecular Weight: 265.784 g/mol	logS: -4.84576	SlogP: 4.0497	Reactive groups: 0

Topological Properties
Globularity: 0.00958154	Sterimol/B1: 2.37536	Sterimol/B2: 2.3769	Sterimol/B3: 3.45768
Sterimol/B4: 4.7271	Sterimol/L: 20.7396

Surface and Volume Properties
Accessible surface: 560.335	Positive charged surface: 330.794	Negative charged surface: 229.54	Volume: 275.875
Hydrophobic surface: 483.647	Hydrophilic surface: 76.688

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.