MMsINC Database Search


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MMsINC code: MMs00629620

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1CCCC1C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C13H15NO4/c1-17-13(16)9-5-2-3-6-10(9)14-12(15)11-7-4-8-18-11/h2-3,5-6,11H,4,7-8H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.205 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.66372	SlogP: 1.5907	Reactive groups: 0

Topological Properties
Globularity: 0.0508063	Sterimol/B1: 1.969	Sterimol/B2: 3.06719	Sterimol/B3: 3.11878
Sterimol/B4: 8.62848	Sterimol/L: 13.5492

Surface and Volume Properties
Accessible surface: 476.717	Positive charged surface: 345.376	Negative charged surface: 131.342	Volume: 234.5
Hydrophobic surface: 401.037	Hydrophilic surface: 75.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.