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MMsINC code: MMs00202985

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(CCC(C)C)c1ccc(cc1)C(=O)NC(C(O)=O)CO

InChI:

InChI=1/C15H21NO5/c1-10(2)7-8-21-12-5-3-11(4-6-12)14(18)16-13(9-17)15(19)20/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9178 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.93411	SlogP: 1.2868	Reactive groups: 0

Topological Properties
Globularity: 0.0334222	Sterimol/B1: 2.40068	Sterimol/B2: 3.07799	Sterimol/B3: 4.41925
Sterimol/B4: 6.64528	Sterimol/L: 17.867

Surface and Volume Properties
Accessible surface: 572.497	Positive charged surface: 378.531	Negative charged surface: 193.965	Volume: 284.5
Hydrophobic surface: 360.967	Hydrophilic surface: 211.53

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00202986
ASINEX-ZINC00873847