MMsINC Database Search


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MMsINC code: MMs02236904

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃

SMILES:

Clc1cc(ccc1)CO\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C15H15ClN2O3/c1-10-15(20)14(12(8-19)6-17-10)7-18-21-9-11-3-2-4-13(16)5-11/h2-7,19-20H,8-9H2,1H3/b18-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7775 kcal/mol

Physical Properties
Molecular Weight: 306.749 g/mol	logS: -2.58505	SlogP: 3.32482	Reactive groups: 0

Topological Properties
Globularity: 0.0537958	Sterimol/B1: 2.09648	Sterimol/B2: 3.62043	Sterimol/B3: 4.74218
Sterimol/B4: 8.58179	Sterimol/L: 15.7454

Surface and Volume Properties
Accessible surface: 559.257	Positive charged surface: 347.397	Negative charged surface: 211.86	Volume: 279
Hydrophobic surface: 429.863	Hydrophilic surface: 129.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.