MMsINC Database Search


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MMsINC code: MMs02672756

Type: Neutral
Formula: C₉H₁₁ClO

SMILES:

Clc1ccc(cc1)C(O)CC

InChI:

InChI=1/C9H11ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4371 kcal/mol

Physical Properties
Molecular Weight: 170.639 g/mol	logS: -2.41917	SlogP: 2.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0875026	Sterimol/B1: 2.45975	Sterimol/B2: 3.4514	Sterimol/B3: 3.61019
Sterimol/B4: 3.83018	Sterimol/L: 12.262

Surface and Volume Properties
Accessible surface: 363.203	Positive charged surface: 186.353	Negative charged surface: 176.85	Volume: 167.625
Hydrophobic surface: 304.11	Hydrophilic surface: 59.093

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.