MMsINC Database Search


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MMsINC code: MMs01889604

Type: Neutral
Formula: C₁₈H₁₅NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2\C=C\C(=O)c2ccc(cc2O)C)COC1

InChI:

InChI=1/C18H15NO6/c1-11-2-4-15(17(21)6-11)16(20)5-3-12-7-14(19(22)23)8-13-9-24-10-25-18(12)13/h2-8,21H,9-10H2,1H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.78 kcal/mol

Physical Properties
Molecular Weight: 341.319 g/mol	logS: -4.88663	SlogP: 3.63782	Reactive groups: 1

Topological Properties
Globularity: 0.00783621	Sterimol/B1: 2.40293	Sterimol/B2: 2.67993	Sterimol/B3: 5.20791
Sterimol/B4: 5.94176	Sterimol/L: 16.9095

Surface and Volume Properties
Accessible surface: 576.741	Positive charged surface: 313.006	Negative charged surface: 263.735	Volume: 303.25
Hydrophobic surface: 368.858	Hydrophilic surface: 207.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.