MMsINC Database Search


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MMsINC code: MMs02406436

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

ClCN1CC(OC(C1)c1ccccc1)(O)c1ccccc1

InChI:

InChI=1/C17H18ClNO2/c18-13-19-11-16(14-7-3-1-4-8-14)21-17(20,12-19)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8165 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -3.63991	SlogP: 3.5085	Reactive groups: 1

Topological Properties
Globularity: 0.136943	Sterimol/B1: 2.49901	Sterimol/B2: 3.3945	Sterimol/B3: 4.00273
Sterimol/B4: 9.00741	Sterimol/L: 14.1274

Surface and Volume Properties
Accessible surface: 537.341	Positive charged surface: 289.054	Negative charged surface: 248.287	Volume: 291.5
Hydrophobic surface: 423.992	Hydrophilic surface: 113.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.