MMsINC Database Search


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MMsINC code: MMs01614757

Type: Neutral
Formula: C₁₄H₁₅ClO

SMILES:

Clc1ccc(cc1)\C=C/1\CCC(CC\1=O)C

InChI:

InChI=1/C14H15ClO/c1-10-2-5-12(14(16)8-10)9-11-3-6-13(15)7-4-11/h3-4,6-7,9-10H,2,5,8H2,1H3/b12-9+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.948 kcal/mol

Physical Properties
Molecular Weight: 234.726 g/mol	logS: -4.08438	SlogP: 4.1125	Reactive groups: 1

Topological Properties
Globularity: 0.06259	Sterimol/B1: 2.91623	Sterimol/B2: 3.03069	Sterimol/B3: 3.066
Sterimol/B4: 5.51782	Sterimol/L: 14.3252

Surface and Volume Properties
Accessible surface: 447.111	Positive charged surface: 242.18	Negative charged surface: 204.931	Volume: 229.5
Hydrophobic surface: 388.677	Hydrophilic surface: 58.434

Pharmacophoric Properties
Hydrogen bond donors: 0	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.