MMsINC Database Search


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MMsINC code: MMs00298603

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

OC(=O)C(CC(O)=O)c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C15H17NO4/c1-2-7-16-9-12(10-5-3-4-6-13(10)16)11(15(19)20)8-14(17)18/h3-6,9,11H,2,7-8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8599 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -1.88096	SlogP: 2.9606	Reactive groups: 0

Topological Properties
Globularity: 0.122492	Sterimol/B1: 2.35635	Sterimol/B2: 3.33721	Sterimol/B3: 4.56402
Sterimol/B4: 8.54466	Sterimol/L: 13.6506

Surface and Volume Properties
Accessible surface: 502.694	Positive charged surface: 318.662	Negative charged surface: 180.023	Volume: 264
Hydrophobic surface: 311.836	Hydrophilic surface: 190.858

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00298604
ASINEX-ZINC04058290