MMsINC Database Search


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MMsINC code: MMs00077419

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(CC)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C11H13NO4/c1-3-16-11(14)12-9-6-4-8(5-7-9)10(13)15-2/h4-7H,3H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8706 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.37273	SlogP: 2.0416	Reactive groups: 0

Topological Properties
Globularity: 0.0150675	Sterimol/B1: 2.56184	Sterimol/B2: 2.87911	Sterimol/B3: 3.302
Sterimol/B4: 4.82298	Sterimol/L: 16.1321

Surface and Volume Properties
Accessible surface: 465.833	Positive charged surface: 323.148	Negative charged surface: 142.685	Volume: 212
Hydrophobic surface: 337.539	Hydrophilic surface: 128.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.