MMsINC Database Search


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MMsINC code: MMs03029769

Type: Neutral
Formula: C₁₀H₁₃ClO

SMILES:

Clc1ccc(cc1)C(O)C(C)C

InChI:

InChI=1/C10H13ClO/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7,10,12H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.847 kcal/mol

Physical Properties
Molecular Weight: 184.666 g/mol	logS: -2.62094	SlogP: 3.1249	Reactive groups: 0

Topological Properties
Globularity: 0.135765	Sterimol/B1: 3.13076	Sterimol/B2: 3.22934	Sterimol/B3: 3.45731
Sterimol/B4: 3.76459	Sterimol/L: 12.288

Surface and Volume Properties
Accessible surface: 381.566	Positive charged surface: 196.887	Negative charged surface: 184.679	Volume: 183.875
Hydrophobic surface: 307.258	Hydrophilic surface: 74.308

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.