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MMsINC code: MMs00264131

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

OC(=O)c1ccc(NC(=O)CC(C(CCC)C(O)=O)C)cc1

InChI:

InChI=1/C16H21NO5/c1-3-4-13(16(21)22)10(2)9-14(18)17-12-7-5-11(6-8-12)15(19)20/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2719 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -3.26525	SlogP: 2.8504	Reactive groups: 0

Topological Properties
Globularity: 0.0276476	Sterimol/B1: 2.25968	Sterimol/B2: 2.57205	Sterimol/B3: 3.5944
Sterimol/B4: 7.3382	Sterimol/L: 17.7158

Surface and Volume Properties
Accessible surface: 563.767	Positive charged surface: 359.996	Negative charged surface: 203.771	Volume: 290.875
Hydrophobic surface: 315.525	Hydrophilic surface: 248.242

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00264132
ASINEX-ZINC02132427