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MMsINC code: MMs02765385

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C1CCCCC1C(O)=O

InChI:

InChI=1/C16H21NO4/c1-21-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7254 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.67301	SlogP: 2.4688	Reactive groups: 0

Topological Properties
Globularity: 0.0592426	Sterimol/B1: 3.29142	Sterimol/B2: 3.67202	Sterimol/B3: 3.75154
Sterimol/B4: 5.38575	Sterimol/L: 16.3376

Surface and Volume Properties
Accessible surface: 538.543	Positive charged surface: 385.185	Negative charged surface: 153.358	Volume: 280.75
Hydrophobic surface: 422.078	Hydrophilic surface: 116.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02765386
PUBCHEM-ZINC01078096