MMsINC Database Search


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MMsINC code: MMs00574442

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(CCNC(=O)C)c1c(OC)cccc1OC

InChI:

InChI=1/C12H17NO4/c1-9(14)13-7-8-17-12-10(15-2)5-4-6-11(12)16-3/h4-6H,7-8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9228 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.71595	SlogP: 1.2187	Reactive groups: 0

Topological Properties
Globularity: 0.0537096	Sterimol/B1: 2.57139	Sterimol/B2: 3.88245	Sterimol/B3: 5.41658
Sterimol/B4: 5.56242	Sterimol/L: 13.7681

Surface and Volume Properties
Accessible surface: 489.003	Positive charged surface: 378.688	Negative charged surface: 110.315	Volume: 233.25
Hydrophobic surface: 428.452	Hydrophilic surface: 60.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.