MMsINC Database Search


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MMsINC code: MMs02881113

Type: Neutral
Formula: C₁₀H₁₃ClO

SMILES:

ClCC(O)Cc1ccc(cc1)C

InChI:

InChI=1/C10H13ClO/c1-8-2-4-9(5-3-8)6-10(12)7-11/h2-5,10,12H,6-7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2844 kcal/mol

Physical Properties
Molecular Weight: 184.666 g/mol	logS: -2.45657	SlogP: 2.13719	Reactive groups: 1

Topological Properties
Globularity: 0.0704523	Sterimol/B1: 3.31026	Sterimol/B2: 3.41062	Sterimol/B3: 3.55801
Sterimol/B4: 3.74492	Sterimol/L: 12.9615

Surface and Volume Properties
Accessible surface: 396.777	Positive charged surface: 215.252	Negative charged surface: 181.526	Volume: 184
Hydrophobic surface: 293.608	Hydrophilic surface: 103.169

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.