MMsINC Database Search


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MMsINC code: MMs02041148

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(CC(O)CNC1CCCC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H23NO3/c1-12(18)13-6-8-16(9-7-13)20-11-15(19)10-17-14-4-2-3-5-14/h6-9,14-15,17,19H,2-5,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7174 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.26785	SlogP: 2.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0292592	Sterimol/B1: 1.97465	Sterimol/B2: 3.42575	Sterimol/B3: 3.57085
Sterimol/B4: 6.28357	Sterimol/L: 18.5865

Surface and Volume Properties
Accessible surface: 567.864	Positive charged surface: 389.846	Negative charged surface: 178.018	Volume: 284.875
Hydrophobic surface: 468.697	Hydrophilic surface: 99.167

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

MMs02041149
IFLAB-ZINC04320500