MMsINC Database Search


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MMsINC code: MMs03459734

Type: Neutral
Formula: C₁₅H₂₂ClNO₃

SMILES:

ClCC(=O)N(C(COC)C)c1c(cccc1CO)CC

InChI:

InChI=1/C15H22ClNO3/c1-4-12-6-5-7-13(9-18)15(12)17(14(19)8-16)11(2)10-20-3/h5-7,11,18H,4,8-10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.918 kcal/mol

Physical Properties
Molecular Weight: 299.798 g/mol	logS: -3.16282	SlogP: 2.61437	Reactive groups: 1

Topological Properties
Globularity: 0.285824	Sterimol/B1: 2.53318	Sterimol/B2: 2.69235	Sterimol/B3: 6.94487
Sterimol/B4: 8.23062	Sterimol/L: 12.2693

Surface and Volume Properties
Accessible surface: 507.596	Positive charged surface: 326.316	Negative charged surface: 181.28	Volume: 291.375
Hydrophobic surface: 344.323	Hydrophilic surface: 163.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.