MMsINC Database Search


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MMsINC code: MMs02338316

Type: Neutral
Formula: C₁₀H₁₃ClO

SMILES:

Clc1ccccc1C(O)CCC

InChI:

InChI=1/C10H13ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h3-4,6-7,10,12H,2,5H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3399 kcal/mol

Physical Properties
Molecular Weight: 184.666 g/mol	logS: -2.93439	SlogP: 3.269	Reactive groups: 0

Topological Properties
Globularity: 0.0988357	Sterimol/B1: 2.25748	Sterimol/B2: 3.91612	Sterimol/B3: 4.03797
Sterimol/B4: 4.33321	Sterimol/L: 12.3989

Surface and Volume Properties
Accessible surface: 382.64	Positive charged surface: 210.99	Negative charged surface: 171.651	Volume: 184
Hydrophobic surface: 324.94	Hydrophilic surface: 57.7

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.