MMsINC Database Search


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MMsINC code: MMs02137732

Type: Neutral
Formula: C₁₅H₁₅NO₇

SMILES:

O1c2c(c(O)c([N+](=O)[O-])cc2CCC)C(=O)C=C1C(OCC)=O

InChI:

InChI=1/C15H15NO7/c1-3-5-8-6-9(16(20)21)13(18)12-10(17)7-11(23-14(8)12)15(19)22-4-2/h6-7,18H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2661 kcal/mol

Physical Properties
Molecular Weight: 321.285 g/mol	logS: -5.13516	SlogP: 2.27497	Reactive groups: 1

Topological Properties
Globularity: 0.0379599	Sterimol/B1: 2.26594	Sterimol/B2: 2.45146	Sterimol/B3: 3.34639
Sterimol/B4: 9.27819	Sterimol/L: 15.6265

Surface and Volume Properties
Accessible surface: 530.088	Positive charged surface: 306.402	Negative charged surface: 223.686	Volume: 276.625
Hydrophobic surface: 306.854	Hydrophilic surface: 223.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.