MMsINC Database Search


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MMsINC code: MMs03515631

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(=O)c1cccnc1)CC(OCCCC)=O

InChI:

InChI=1/C12H15NO4/c1-2-3-7-16-11(14)9-17-12(15)10-5-4-6-13-8-10/h4-6,8H,2-3,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4651 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.96084	SlogP: 1.5817	Reactive groups: 1

Topological Properties
Globularity: 0.0108705	Sterimol/B1: 2.37536	Sterimol/B2: 2.37692	Sterimol/B3: 3.77824
Sterimol/B4: 3.81203	Sterimol/L: 18.1479

Surface and Volume Properties
Accessible surface: 492.965	Positive charged surface: 353.681	Negative charged surface: 139.284	Volume: 231.125
Hydrophobic surface: 377.183	Hydrophilic surface: 115.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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.