MMsINC Database Search


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MMsINC code: MMs02214331

Type: Neutral
Formula: C₉H₁₀ClNO₃

SMILES:

Clc1cc(OCC(OCC)=O)ncc1

InChI:

InChI=1/C9H10ClNO3/c1-2-13-9(12)6-14-8-5-7(10)3-4-11-8/h3-5H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8066 kcal/mol

Physical Properties
Molecular Weight: 215.636 g/mol	logS: -1.95805	SlogP: 1.6769	Reactive groups: 1

Topological Properties
Globularity: 0.0141323	Sterimol/B1: 2.37507	Sterimol/B2: 2.37528	Sterimol/B3: 3.53642
Sterimol/B4: 4.36541	Sterimol/L: 15.3836

Surface and Volume Properties
Accessible surface: 437.209	Positive charged surface: 266.638	Negative charged surface: 170.571	Volume: 190.5
Hydrophobic surface: 345.262	Hydrophilic surface: 91.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.