MMsINC Database Search


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MMsINC code: MMs00285726

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(CCNC(=O)C)c1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8538 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.99692	SlogP: 0.9881	Reactive groups: 0

Topological Properties
Globularity: 0.0396321	Sterimol/B1: 2.53194	Sterimol/B2: 2.77003	Sterimol/B3: 4.18961
Sterimol/B4: 4.73082	Sterimol/L: 16.881

Surface and Volume Properties
Accessible surface: 492.58	Positive charged surface: 341.147	Negative charged surface: 151.432	Volume: 228.5
Hydrophobic surface: 392.201	Hydrophilic surface: 100.379

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.