MMsINC Database Search


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MMsINC code: MMs01473138

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)NC1CC1)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1308 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.60353	SlogP: 1.13602	Reactive groups: 0

Topological Properties
Globularity: 0.0172323	Sterimol/B1: 2.76412	Sterimol/B2: 2.77102	Sterimol/B3: 2.96249
Sterimol/B4: 5.67384	Sterimol/L: 16.6662

Surface and Volume Properties
Accessible surface: 505.611	Positive charged surface: 323.914	Negative charged surface: 181.697	Volume: 237
Hydrophobic surface: 334.963	Hydrophilic surface: 170.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.