MMsINC Database Search


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MMsINC code: MMs00321084

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O1CCCC1CN1Cc2c(c(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C14H15NO4/c16-13-12-9(3-1-5-11(12)14(17)18)7-15(13)8-10-4-2-6-19-10/h1,3,5,10H,2,4,6-8H2,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6983 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.21184	SlogP: 1.786	Reactive groups: 0

Topological Properties
Globularity: 0.0705695	Sterimol/B1: 3.02976	Sterimol/B2: 3.29642	Sterimol/B3: 3.95475
Sterimol/B4: 6.40332	Sterimol/L: 13.6548

Surface and Volume Properties
Accessible surface: 473.993	Positive charged surface: 341.907	Negative charged surface: 132.086	Volume: 243.875
Hydrophobic surface: 353.383	Hydrophilic surface: 120.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00321085
ASINEX-ZINC04237642