MMsINC Database Search


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MMsINC code: MMs01668985

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cc2cc(OC)ccc2cc1

InChI:

InChI=1/C18H13NO5/c1-23-16-8-4-12-5-9-17(11-14(12)10-16)24-18(20)13-2-6-15(7-3-13)19(21)22/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.081 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -6.21743	SlogP: 3.9758	Reactive groups: 0

Topological Properties
Globularity: 0.0336561	Sterimol/B1: 2.50118	Sterimol/B2: 3.14595	Sterimol/B3: 3.76534
Sterimol/B4: 5.80752	Sterimol/L: 19.3943

Surface and Volume Properties
Accessible surface: 556.279	Positive charged surface: 285.493	Negative charged surface: 259.957	Volume: 291.625
Hydrophobic surface: 434.582	Hydrophilic surface: 121.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.