MMsINC Database Search


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MMsINC code: MMs02435078

Type: Neutral
Formula: C₁₄H₁₅NO₇

SMILES:

O1C(CO)C(OC(=O)C)C=CC1Oc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H15NO7/c1-9(17)20-12-6-7-14(22-13(12)8-16)21-11-4-2-10(3-5-11)15(18)19/h2-7,12-14,16H,8H2,1H3/t12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2483 kcal/mol

Physical Properties
Molecular Weight: 309.274 g/mol	logS: -3.11651	SlogP: 1.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0875642	Sterimol/B1: 2.5397	Sterimol/B2: 3.88862	Sterimol/B3: 4.25678
Sterimol/B4: 5.54346	Sterimol/L: 16.8577

Surface and Volume Properties
Accessible surface: 524.689	Positive charged surface: 290.396	Negative charged surface: 234.293	Volume: 267.375
Hydrophobic surface: 324.966	Hydrophilic surface: 199.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.