MMsINC Database Search


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MMsINC code: MMs02251340

Type: Neutral
Formula: C₁₁H₁₅ClO

SMILES:

Clc1ccccc1CC(O)(CC)C

InChI:

InChI=1/C11H15ClO/c1-3-11(2,13)8-9-6-4-5-7-10(9)12/h4-7,13H,3,8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3461 kcal/mol

Physical Properties
Molecular Weight: 198.693 g/mol	logS: -2.80785	SlogP: 3.04347	Reactive groups: 0

Topological Properties
Globularity: 0.110745	Sterimol/B1: 2.38541	Sterimol/B2: 3.82766	Sterimol/B3: 3.96257
Sterimol/B4: 4.41146	Sterimol/L: 12.3799

Surface and Volume Properties
Accessible surface: 388.05	Positive charged surface: 218.721	Negative charged surface: 169.329	Volume: 197.625
Hydrophobic surface: 326.64	Hydrophilic surface: 61.41

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.