MMsINC Database Search


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MMsINC code: MMs00809856

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O1CCOc2c1cc(NC(OCC)=O)cc2

InChI:

InChI=1/C11H13NO4/c1-2-14-11(13)12-8-3-4-9-10(7-8)16-6-5-15-9/h3-4,7H,2,5-6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4079 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.2406	SlogP: 2.0262	Reactive groups: 0

Topological Properties
Globularity: 0.0259384	Sterimol/B1: 2.75547	Sterimol/B2: 3.01019	Sterimol/B3: 3.16223
Sterimol/B4: 4.65579	Sterimol/L: 15.6171

Surface and Volume Properties
Accessible surface: 445.471	Positive charged surface: 329.104	Negative charged surface: 116.367	Volume: 203.75
Hydrophobic surface: 340.515	Hydrophilic surface: 104.956

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.