MMsINC Database Search


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MMsINC code: MMs03801409

Type: Neutral
Formula: C₁₁H₈ClNO₃

SMILES:

Clc1cc2c(NC(OC2C#CCO)=O)cc1

InChI:

InChI=1/C11H8ClNO3/c12-7-3-4-9-8(6-7)10(2-1-5-14)16-11(15)13-9/h3-4,6,10,14H,5H2,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2348 kcal/mol

Physical Properties
Molecular Weight: 237.642 g/mol	logS: -3.24618	SlogP: 2.03441	Reactive groups: 0

Topological Properties
Globularity: 0.0386856	Sterimol/B1: 2.65678	Sterimol/B2: 3.41944	Sterimol/B3: 4.14374
Sterimol/B4: 7.47504	Sterimol/L: 12.6933

Surface and Volume Properties
Accessible surface: 429.303	Positive charged surface: 209.923	Negative charged surface: 219.38	Volume: 202.625
Hydrophobic surface: 238.359	Hydrophilic surface: 190.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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.