MMsINC Database Search


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MMsINC code: MMs01742381

Type: Neutral
Formula: C₉H₁₁NO₅

SMILES:

O(C(=O)C(O)c1n(ccc1)C(OC)=O)C

InChI:

InChI=1/C9H11NO5/c1-14-8(12)7(11)6-4-3-5-10(6)9(13)15-2/h3-5,7,11H,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1911 kcal/mol

Physical Properties
Molecular Weight: 213.189 g/mol	logS: -0.51835	SlogP: 0.4045	Reactive groups: 0

Topological Properties
Globularity: 0.209176	Sterimol/B1: 2.16275	Sterimol/B2: 2.2038	Sterimol/B3: 4.91848
Sterimol/B4: 7.61436	Sterimol/L: 11.1399

Surface and Volume Properties
Accessible surface: 413.261	Positive charged surface: 289.711	Negative charged surface: 123.55	Volume: 190
Hydrophobic surface: 287.927	Hydrophilic surface: 125.334

Pharmacophoric Properties
Hydrogen bond donors: 1	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.