MMsINC Database Search


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MMsINC code: MMs01515749

Type: Neutral
Formula: C₁₅H₁₇NO₇

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)CC(=O)C(C)(C)C

InChI:

InChI=1/C15H17NO7/c1-15(2,3)12(17)8-23-14(19)10-5-9(13(18)22-4)6-11(7-10)16(20)21/h5-7H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4968 kcal/mol

Physical Properties
Molecular Weight: 323.301 g/mol	logS: -3.88259	SlogP: 2.1534	Reactive groups: 1

Topological Properties
Globularity: 0.0273385	Sterimol/B1: 3.62385	Sterimol/B2: 3.62446	Sterimol/B3: 4.81763
Sterimol/B4: 5.08795	Sterimol/L: 18.126

Surface and Volume Properties
Accessible surface: 573.094	Positive charged surface: 326.841	Negative charged surface: 246.254	Volume: 288.375
Hydrophobic surface: 331.207	Hydrophilic surface: 241.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.