MMsINC Database Search


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MMsINC code: MMs02133408

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

O(C)c1cc(OC)ccc1NC(OCC)=O

InChI:

InChI=1/C11H15NO4/c1-4-16-11(13)12-9-6-5-8(14-2)7-10(9)15-3/h5-7H,4H2,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3314 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -2.09176	SlogP: 2.2722	Reactive groups: 0

Topological Properties
Globularity: 0.0245661	Sterimol/B1: 2.58044	Sterimol/B2: 2.75661	Sterimol/B3: 3.99671
Sterimol/B4: 6.18203	Sterimol/L: 15.0816

Surface and Volume Properties
Accessible surface: 465.351	Positive charged surface: 365.829	Negative charged surface: 99.5225	Volume: 217
Hydrophobic surface: 368.183	Hydrophilic surface: 97.168

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.