MMsINC Database Search


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MMsINC code: MMs01085053

Type: Neutral
Formula: C₁₀H₁₁NO₅

SMILES:

O(C(C)C)c1cc(O)c(cc1[N+](=O)[O-])C=O

InChI:

InChI=1/C10H11NO5/c1-6(2)16-10-4-9(13)7(5-12)3-8(10)11(14)15/h3-6,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.708 kcal/mol

Physical Properties
Molecular Weight: 225.2 g/mol	logS: -2.52407	SlogP: 1.9001	Reactive groups: 1

Topological Properties
Globularity: 0.0751256	Sterimol/B1: 2.17269	Sterimol/B2: 3.31027	Sterimol/B3: 4.36992
Sterimol/B4: 6.54723	Sterimol/L: 12.0814

Surface and Volume Properties
Accessible surface: 414.283	Positive charged surface: 238.002	Negative charged surface: 176.281	Volume: 196.75
Hydrophobic surface: 199.496	Hydrophilic surface: 214.787

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.