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MMsINC code: MMs02893335

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(O)C(O)=O

InChI:

InChI=1/C15H21NO5/c1-15(2,3)21-14(20)16-11(12(17)13(18)19)9-10-7-5-4-6-8-10/h4-8,11-12,17H,9H2,1-3H3,(H,16,20)(H,18,19)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7867 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.44423	SlogP: 1.56787	Reactive groups: 0

Topological Properties
Globularity: 0.130406	Sterimol/B1: 2.25344	Sterimol/B2: 4.89605	Sterimol/B3: 4.90756
Sterimol/B4: 6.99703	Sterimol/L: 12.4101

Surface and Volume Properties
Accessible surface: 538.178	Positive charged surface: 326.105	Negative charged surface: 212.073	Volume: 283
Hydrophobic surface: 347.274	Hydrophilic surface: 190.904

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02893336
PUBCHEM-ZINC02522596