MMsINC Database Search


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MMsINC code: MMs02183194

Type: Neutral
Formula: C₁₃H₁₅ClO

SMILES:

Clc1ccc(cc1)C(O)C1CCCC=C1

InChI:

InChI=1/C13H15ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h2,4,6-10,13,15H,1,3,5H2/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6712 kcal/mol

Physical Properties
Molecular Weight: 222.715 g/mol	logS: -3.21369	SlogP: 3.8252	Reactive groups: 0

Topological Properties
Globularity: 0.113163	Sterimol/B1: 2.50704	Sterimol/B2: 2.89187	Sterimol/B3: 4.14049
Sterimol/B4: 5.43532	Sterimol/L: 13.3642

Surface and Volume Properties
Accessible surface: 425.352	Positive charged surface: 238.792	Negative charged surface: 186.56	Volume: 218.125
Hydrophobic surface: 371.939	Hydrophilic surface: 53.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.