MMsINC Database Search


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MMsINC code: MMs00733296

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O1CCN(CC1)C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H16N2O5/c20-17(18-9-11-23-12-10-18)13-1-5-15(6-2-13)24-16-7-3-14(4-8-16)19(21)22/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.497 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.28944	SlogP: 2.8595	Reactive groups: 0

Topological Properties
Globularity: 0.0450506	Sterimol/B1: 2.43724	Sterimol/B2: 3.44817	Sterimol/B3: 4.70956
Sterimol/B4: 4.75438	Sterimol/L: 18.3875

Surface and Volume Properties
Accessible surface: 551.251	Positive charged surface: 320.64	Negative charged surface: 230.611	Volume: 294.75
Hydrophobic surface: 422.496	Hydrophilic surface: 128.755

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.