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MMsINC code: MMs03099533

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0325 kcal/mol

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

Topological Properties
Globularity: 0.184604	Sterimol/B1: 3.38213	Sterimol/B2: 3.90961	Sterimol/B3: 4.79155
Sterimol/B4: 4.84455	Sterimol/L: 14.218

Surface and Volume Properties
Accessible surface: 491.502	Positive charged surface: 333.901	Negative charged surface: 157.6	Volume: 284
Hydrophobic surface: 364.759	Hydrophilic surface: 126.743

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

MMs03099534
PUBCHEM-ZINC04203241