MMsINC Database Search


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MMsINC code: MMs00011440

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.421 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.64677	SlogP: 2.20697	Reactive groups: 0

Topological Properties
Globularity: 0.132305	Sterimol/B1: 3.15166	Sterimol/B2: 3.95444	Sterimol/B3: 5.5001
Sterimol/B4: 5.98057	Sterimol/L: 12.5005

Surface and Volume Properties
Accessible surface: 514.96	Positive charged surface: 314.69	Negative charged surface: 200.27	Volume: 261.75
Hydrophobic surface: 346.553	Hydrophilic surface: 168.407

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

MMs00011441
ACROSORGANICS-ZINC01703144