MMsINC Database Search


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MMsINC code: MMs02271786

Type: Neutral
Formula: C₁₃H₁₅ClO

SMILES:

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

InChI:

InChI=1/C13H15ClO/c1-13(2,3)12(15)9-8-10-6-4-5-7-11(10)14/h4-9H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2103 kcal/mol

Physical Properties
Molecular Weight: 222.715 g/mol	logS: -3.54257	SlogP: 3.9684	Reactive groups: 1

Topological Properties
Globularity: 0.0637233	Sterimol/B1: 3.624	Sterimol/B2: 3.62431	Sterimol/B3: 4.16443
Sterimol/B4: 4.93392	Sterimol/L: 13.5617

Surface and Volume Properties
Accessible surface: 447.562	Positive charged surface: 222.076	Negative charged surface: 225.486	Volume: 224.25
Hydrophobic surface: 368.045	Hydrophilic surface: 79.517

Pharmacophoric Properties
Hydrogen bond donors: 0	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.