MMsINC Database Search


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MMsINC code: MMs02884598

Type: Neutral
Formula: C₁₅H₂₂ClNO₃

SMILES:

ClCC(O)C(NC(OC(C)(C)C)=O)Cc1ccccc1

InChI:

InChI=1/C15H22ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,19)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7166 kcal/mol

Physical Properties
Molecular Weight: 299.798 g/mol	logS: -3.21367	SlogP: 2.72207	Reactive groups: 1

Topological Properties
Globularity: 0.136122	Sterimol/B1: 3.23101	Sterimol/B2: 3.91226	Sterimol/B3: 6.38036
Sterimol/B4: 6.77109	Sterimol/L: 12.4547

Surface and Volume Properties
Accessible surface: 551.35	Positive charged surface: 312.211	Negative charged surface: 239.139	Volume: 291.125
Hydrophobic surface: 378.536	Hydrophilic surface: 172.814

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