MMsINC Database Search


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MMsINC code: MMs03091335

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(C(=O)C)C1CC2N(C(CC2)C1C(O)c1ccccc1)C

InChI:

InChI=1/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/t13-,14+,15+,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1988 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -2.44864	SlogP: 2.2299	Reactive groups: 0

Topological Properties
Globularity: 0.173076	Sterimol/B1: 2.30677	Sterimol/B2: 3.04911	Sterimol/B3: 4.68708
Sterimol/B4: 8.13224	Sterimol/L: 13.2756

Surface and Volume Properties
Accessible surface: 488.019	Positive charged surface: 328.684	Negative charged surface: 159.335	Volume: 287.25
Hydrophobic surface: 428.456	Hydrophilic surface: 59.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs03091336
PUBCHEM-ZINC04098903