MMsINC Database Search


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MMsINC code: MMs02335651

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C(C(=O)NC(C(C)C)C(O)=O)c1ccccc1)C(=O)C

InChI:

InChI=1/C15H19NO5/c1-9(2)12(15(19)20)16-14(18)13(21-10(3)17)11-7-5-4-6-8-11/h4-9,12-13H,1-3H3,(H,16,18)(H,19,20)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.286 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.67313	SlogP: 1.6117	Reactive groups: 0

Topological Properties
Globularity: 0.118728	Sterimol/B1: 2.23718	Sterimol/B2: 4.88433	Sterimol/B3: 5.24785
Sterimol/B4: 5.89917	Sterimol/L: 13.5011

Surface and Volume Properties
Accessible surface: 539.204	Positive charged surface: 321.021	Negative charged surface: 218.183	Volume: 277.75
Hydrophobic surface: 363.887	Hydrophilic surface: 175.317

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02335652
NCID-ZINC01707416