MMsINC Database Search


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MMsINC code: MMs02329065

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

OC1CC2N(C(CC2)C1C(O)=O)C(=O)c1ccccc1

InChI:

InChI=1/C15H17NO4/c17-12-8-10-6-7-11(13(12)15(19)20)16(10)14(18)9-4-2-1-3-5-9/h1-5,10-13,17H,6-8H2,(H,19,20)/t10-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5572 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -1.87779	SlogP: 1.1252	Reactive groups: 0

Topological Properties
Globularity: 0.267881	Sterimol/B1: 3.24139	Sterimol/B2: 4.71336	Sterimol/B3: 4.9628
Sterimol/B4: 5.02057	Sterimol/L: 12.0905

Surface and Volume Properties
Accessible surface: 457.536	Positive charged surface: 297.994	Negative charged surface: 159.542	Volume: 251.375
Hydrophobic surface: 321.117	Hydrophilic surface: 136.419

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02329066
NCID-ZINC01698794