MMsINC Database Search


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MMsINC code: MMs00007693

Type: Neutral
Formula: C₇H₇ClO

SMILES:

Clc1cc(C)c(O)cc1

InChI:

InChI=1/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5092 kcal/mol

Physical Properties
Molecular Weight: 142.585 g/mol	logS: -1.91769	SlogP: 2.35402	Reactive groups: 0

Topological Properties
Globularity: 0.0393586	Sterimol/B1: 2.1609	Sterimol/B2: 2.50702	Sterimol/B3: 3.52392
Sterimol/B4: 4.59181	Sterimol/L: 9.0779

Surface and Volume Properties
Accessible surface: 311.1	Positive charged surface: 149.306	Negative charged surface: 161.794	Volume: 130.25
Hydrophobic surface: 267.032	Hydrophilic surface: 44.068

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.