MMsINC Database Search


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MMsINC code: MMs02240677

Type: Neutral
Formula: C₁₀H₁₁ClO₃

SMILES:

Clc1ccccc1OCC(OC=O)C

InChI:

InChI=1/C10H11ClO3/c1-8(14-7-12)6-13-10-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9631 kcal/mol

Physical Properties
Molecular Weight: 214.648 g/mol	logS: -2.80121	SlogP: 2.2803	Reactive groups: 0

Topological Properties
Globularity: 0.103404	Sterimol/B1: 2.43299	Sterimol/B2: 4.31876	Sterimol/B3: 4.34994
Sterimol/B4: 5.55302	Sterimol/L: 12.7621

Surface and Volume Properties
Accessible surface: 417.475	Positive charged surface: 222.203	Negative charged surface: 195.272	Volume: 195.875
Hydrophobic surface: 317.312	Hydrophilic surface: 100.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.