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MMsINC code: MMs03085174

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CCCN(C1)C

InChI:

InChI=1/C19H27NO3/c1-20-13-7-12-17(14-20)23-18(21)19(22,16-10-5-6-11-16)15-8-3-2-4-9-15/h2-4,8-9,16-17,22H,5-7,10-14H2,1H3/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8737 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -3.67349	SlogP: 3.0133	Reactive groups: 0

Topological Properties
Globularity: 0.087434	Sterimol/B1: 3.30528	Sterimol/B2: 4.02034	Sterimol/B3: 4.10623
Sterimol/B4: 7.75314	Sterimol/L: 13.6678

Surface and Volume Properties
Accessible surface: 570.272	Positive charged surface: 432.239	Negative charged surface: 138.033	Volume: 323.375
Hydrophobic surface: 527.629	Hydrophilic surface: 42.643

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

MMs03085175
PUBCHEM-ZINC03954477