MMsINC Database Search


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MMsINC code: MMs03430228

Type: Neutral
Formula: C₇H₉ClN₂O₂

SMILES:

ClC(Cc1[nH]cnc1)C(OC)=O

InChI:

InChI=1/C7H9ClN2O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2H2,1H3,(H,9,10)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8385 kcal/mol

Physical Properties
Molecular Weight: 188.614 g/mol	logS: -1.3505	SlogP: 1.15247	Reactive groups: 0

Topological Properties
Globularity: 0.0621458	Sterimol/B1: 2.86093	Sterimol/B2: 3.00715	Sterimol/B3: 3.25131
Sterimol/B4: 4.28567	Sterimol/L: 12.3947

Surface and Volume Properties
Accessible surface: 373.62	Positive charged surface: 264.483	Negative charged surface: 109.137	Volume: 165
Hydrophobic surface: 234.357	Hydrophilic surface: 139.263

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.