MMsINC Database Search


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MMsINC code: MMs01549144

Type: Neutral
Formula: C₁₈H₁₇NO₈

SMILES:

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

InChI:

InChI=1/C18H17NO8/c1-24-12-6-4-11(5-7-12)15(20)10-27-18(21)13-8-16(25-2)17(26-3)9-14(13)19(22)23/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.796 kcal/mol

Physical Properties
Molecular Weight: 375.333 g/mol	logS: -4.80723	SlogP: 2.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0300683	Sterimol/B1: 2.67474	Sterimol/B2: 4.11391	Sterimol/B3: 4.87901
Sterimol/B4: 6.51821	Sterimol/L: 20.6375

Surface and Volume Properties
Accessible surface: 632.274	Positive charged surface: 412.466	Negative charged surface: 219.808	Volume: 328.875
Hydrophobic surface: 471.285	Hydrophilic surface: 160.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.