MMsINC Database Search


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MMsINC code: MMs02216727

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(=O)c1ccccc1NCCC(OC)=O)C

InChI:

InChI=1/C12H15NO4/c1-16-11(14)7-8-13-10-6-4-3-5-9(10)12(15)17-2/h3-6,13H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4446 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.85316	SlogP: 1.4482	Reactive groups: 1

Topological Properties
Globularity: 0.0161793	Sterimol/B1: 2.43447	Sterimol/B2: 2.5926	Sterimol/B3: 4.33648
Sterimol/B4: 6.23468	Sterimol/L: 15.0009

Surface and Volume Properties
Accessible surface: 481.825	Positive charged surface: 357.279	Negative charged surface: 124.545	Volume: 226.75
Hydrophobic surface: 397.871	Hydrophilic surface: 83.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.