MMsINC Database Search


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MMsINC code: MMs02552678

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C)c1cc(C=O)c(NC(=O)C)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8639 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.7012	SlogP: 1.4747	Reactive groups: 1

Topological Properties
Globularity: 0.0264653	Sterimol/B1: 2.46396	Sterimol/B2: 2.59102	Sterimol/B3: 5.17097
Sterimol/B4: 6.29216	Sterimol/L: 13.2607

Surface and Volume Properties
Accessible surface: 433.168	Positive charged surface: 320.733	Negative charged surface: 112.435	Volume: 210
Hydrophobic surface: 315.495	Hydrophilic surface: 117.673

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.