MMsINC Database Search


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MMsINC code: MMs00828124

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])\C=C\C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H17NO6/c1-23-16-8-5-12(10-14(16)19(21)22)4-7-15(20)13-6-9-17(24-2)18(11-13)25-3/h4-11H,1-3H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.449 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.90488	SlogP: 3.5167	Reactive groups: 1

Topological Properties
Globularity: 0.00522092	Sterimol/B1: 2.37531	Sterimol/B2: 2.37759	Sterimol/B3: 2.84491
Sterimol/B4: 7.25897	Sterimol/L: 17.651

Surface and Volume Properties
Accessible surface: 610.024	Positive charged surface: 382.034	Negative charged surface: 227.99	Volume: 313.375
Hydrophobic surface: 475.183	Hydrophilic surface: 134.841

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.