MMsINC Database Search


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MMsINC code: MMs02289185

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

Oc1cc(N/C(/O)=C\C(=O)C)ccc1C(O)=O

InChI:

InChI=1/C11H11NO5/c1-6(13)4-10(15)12-7-2-3-8(11(16)17)9(14)5-7/h2-5,12,14-15H,1H3,(H,16,17)/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0371 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.36336	SlogP: 1.4907	Reactive groups: 1

Topological Properties
Globularity: 0.0884589	Sterimol/B1: 2.27698	Sterimol/B2: 3.59117	Sterimol/B3: 4.19005
Sterimol/B4: 4.63504	Sterimol/L: 14.0323

Surface and Volume Properties
Accessible surface: 440.189	Positive charged surface: 267.21	Negative charged surface: 172.98	Volume: 208.125
Hydrophobic surface: 224.163	Hydrophilic surface: 216.026

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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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