MMsINC Database Search


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MMsINC code: MMs02237588

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O1c2c(cc(cc2)COC)C(O)NC1=O

InChI:

InChI=1/C10H11NO4/c1-14-5-6-2-3-8-7(4-6)9(12)11-10(13)15-8/h2-4,9,12H,5H2,1H3,(H,11,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.146 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.90079	SlogP: 1.2878	Reactive groups: 0

Topological Properties
Globularity: 0.0485164	Sterimol/B1: 2.49021	Sterimol/B2: 3.5457	Sterimol/B3: 3.66368
Sterimol/B4: 5.36767	Sterimol/L: 13.1051

Surface and Volume Properties
Accessible surface: 402.686	Positive charged surface: 279.327	Negative charged surface: 123.359	Volume: 186.875
Hydrophobic surface: 249.862	Hydrophilic surface: 152.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.