MMsINC Database Search


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MMsINC code: MMs03442648

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C17H15NO6/c1-23-13-5-6-14(17(10-13)24-2)16(20)7-3-11-9-12(18(21)22)4-8-15(11)19/h3-10,19H,1-2H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.955 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -4.49255	SlogP: 3.2137	Reactive groups: 1

Topological Properties
Globularity: 0.00592142	Sterimol/B1: 2.26694	Sterimol/B2: 2.37601	Sterimol/B3: 2.46192
Sterimol/B4: 8.79391	Sterimol/L: 15.7247

Surface and Volume Properties
Accessible surface: 576.845	Positive charged surface: 333.641	Negative charged surface: 243.204	Volume: 293.75
Hydrophobic surface: 402.979	Hydrophilic surface: 173.866

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.