MMsINC Database Search


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MMsINC code: MMs02676626

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

Clc1ccccc1C(O)CC=C

InChI:

InChI=1/C10H11ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h2-4,6-7,10,12H,1,5H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6792 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.58179	SlogP: 3.045	Reactive groups: 0

Topological Properties
Globularity: 0.0656456	Sterimol/B1: 2.40259	Sterimol/B2: 3.38147	Sterimol/B3: 3.83106
Sterimol/B4: 4.39097	Sterimol/L: 12.2997

Surface and Volume Properties
Accessible surface: 375.105	Positive charged surface: 181.03	Negative charged surface: 194.076	Volume: 177.875
Hydrophobic surface: 289.996	Hydrophilic surface: 85.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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.