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MMsINC code: MMs02012559

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(CC(=O)NC(CC(C)C)C(O)=O)c1cc(OC)ccc1

InChI:

InChI=1/C15H21NO5/c1-10(2)7-13(15(18)19)16-14(17)9-21-12-6-4-5-11(8-12)20-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.171 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -3.21347	SlogP: 1.6895	Reactive groups: 0

Topological Properties
Globularity: 0.0595747	Sterimol/B1: 2.46075	Sterimol/B2: 3.43203	Sterimol/B3: 4.0081
Sterimol/B4: 7.47994	Sterimol/L: 17.6008

Surface and Volume Properties
Accessible surface: 569.23	Positive charged surface: 380.86	Negative charged surface: 188.371	Volume: 284.75
Hydrophobic surface: 385.65	Hydrophilic surface: 183.58

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02012560
IFLAB-ZINC04071641