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MMsINC code: MMs03099531

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

OC(=O)C12CCCCC1(CN(C2)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H21NO4/c19-14(20)16-8-4-5-9-17(16,15(21)22)12-18(11-16)10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,19,20)(H,21,22)/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8478 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -2.24175	SlogP: 2.4846	Reactive groups: 0

Topological Properties
Globularity: 0.245431	Sterimol/B1: 3.66276	Sterimol/B2: 3.94179	Sterimol/B3: 4.62783
Sterimol/B4: 5.56266	Sterimol/L: 13.4627

Surface and Volume Properties
Accessible surface: 506.418	Positive charged surface: 333.327	Negative charged surface: 173.092	Volume: 287.625
Hydrophobic surface: 372.977	Hydrophilic surface: 133.441

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03099532
PUBCHEM-ZINC04203240