MMsINC Database Search


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MMsINC code: MMs02415551

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O(C)c1cc(\C=C(/C(O)=O)\c2ccc(OC)cc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H17NO7/c1-24-13-6-4-11(5-7-13)14(18(20)21)8-12-9-16(25-2)17(26-3)10-15(12)19(22)23/h4-10H,1-3H3,(H,20,21)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.988 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -4.57896	SlogP: 3.2458	Reactive groups: 0

Topological Properties
Globularity: 0.28695	Sterimol/B1: 2.33646	Sterimol/B2: 2.47731	Sterimol/B3: 6.63155
Sterimol/B4: 9.91048	Sterimol/L: 12.2145

Surface and Volume Properties
Accessible surface: 566.115	Positive charged surface: 380.139	Negative charged surface: 185.976	Volume: 317.625
Hydrophobic surface: 378.094	Hydrophilic surface: 188.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02415552
NCID-ZINC04913611