MMsINC Database Search


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MMsINC code: MMs02270979

Type: Neutral
Formula: C₁₁H₁₅ClN₂O₂

SMILES:

ClCCNC(=O)Nc1c(cccc1C)CO

InChI:

InChI=1/C11H15ClN2O2/c1-8-3-2-4-9(7-15)10(8)14-11(16)13-6-5-12/h2-4,15H,5-7H2,1H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7847 kcal/mol

Physical Properties
Molecular Weight: 242.706 g/mol	logS: -2.12496	SlogP: 2.11402	Reactive groups: 1

Topological Properties
Globularity: 0.0668861	Sterimol/B1: 2.39203	Sterimol/B2: 2.51296	Sterimol/B3: 3.56258
Sterimol/B4: 8.01239	Sterimol/L: 14.5154

Surface and Volume Properties
Accessible surface: 468.235	Positive charged surface: 282.396	Negative charged surface: 185.839	Volume: 227.5
Hydrophobic surface: 290.722	Hydrophilic surface: 177.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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.