MMsINC Database Search


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MMsINC code: MMs01987749

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(=O)NCCOc1ccc(cc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H18N2O5/c1-13-6-8-14(9-7-13)23-11-10-18-17(20)12-24-16-5-3-2-4-15(16)19(21)22/h2-9H,10-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5798 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.7167	SlogP: 2.47722	Reactive groups: 0

Topological Properties
Globularity: 0.0256622	Sterimol/B1: 2.98028	Sterimol/B2: 3.47354	Sterimol/B3: 3.64614
Sterimol/B4: 6.03274	Sterimol/L: 19.54

Surface and Volume Properties
Accessible surface: 609.45	Positive charged surface: 350.484	Negative charged surface: 258.966	Volume: 305.625
Hydrophobic surface: 482.435	Hydrophilic surface: 127.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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.