MMsINC Database Search


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MMsINC code: MMs02674899

Type: Neutral
Formula: C₉H₁₁ClO₃

SMILES:

Clc1ccccc1OCC(O)CO

InChI:

InChI=1/C9H11ClO3/c10-8-3-1-2-4-9(8)13-6-7(12)5-11/h1-4,7,11-12H,5-6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2901 kcal/mol

Physical Properties
Molecular Weight: 202.637 g/mol	logS: -1.76447	SlogP: 1.072	Reactive groups: 0

Topological Properties
Globularity: 0.0422258	Sterimol/B1: 2.54287	Sterimol/B2: 2.62237	Sterimol/B3: 3.06103
Sterimol/B4: 6.46171	Sterimol/L: 13.2132

Surface and Volume Properties
Accessible surface: 403.902	Positive charged surface: 227.598	Negative charged surface: 176.304	Volume: 180.25
Hydrophobic surface: 305.033	Hydrophilic surface: 98.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.