MMsINC Database Search


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MMsINC code: MMs03360362

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

Clc1ccc(cc1)CC(=O)NCC=C

InChI:

InChI=1/C11H12ClNO/c1-2-7-13-11(14)8-9-3-5-10(12)6-4-9/h2-6H,1,7-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5834 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -2.823	SlogP: 2.18467	Reactive groups: 0

Topological Properties
Globularity: 0.0642357	Sterimol/B1: 2.97004	Sterimol/B2: 3.19523	Sterimol/B3: 3.66757
Sterimol/B4: 4.27512	Sterimol/L: 15.6343

Surface and Volume Properties
Accessible surface: 442.505	Positive charged surface: 238.18	Negative charged surface: 204.324	Volume: 204.375
Hydrophobic surface: 336.926	Hydrophilic surface: 105.579

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.