MMsINC Database Search


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MMsINC code: MMs00610264

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(=O)c1cc(NC(=O)COC)ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.256 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.43855	SlogP: 1.4482	Reactive groups: 0

Topological Properties
Globularity: 0.0166436	Sterimol/B1: 2.46062	Sterimol/B2: 2.79889	Sterimol/B3: 3.13128
Sterimol/B4: 6.52192	Sterimol/L: 16.2022

Surface and Volume Properties
Accessible surface: 495.514	Positive charged surface: 352.561	Negative charged surface: 142.953	Volume: 229.25
Hydrophobic surface: 373.82	Hydrophilic surface: 121.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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.