MMsINC Database Search


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MMsINC code: MMs02302735

Type: Neutral
Formula: C₁₇H₂₃NO₆

SMILES:

O(C(=O)C(CCc1ccccc1[N+](=O)[O-])(CC)C(OCC)=O)CC

InChI:

InChI=1/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-9-7-8-10-14(13)18(21)22/h7-10H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9168 kcal/mol

Physical Properties
Molecular Weight: 337.372 g/mol	logS: -4.35614	SlogP: 3.04997	Reactive groups: 0

Topological Properties
Globularity: 0.127868	Sterimol/B1: 2.28412	Sterimol/B2: 3.25852	Sterimol/B3: 4.36178
Sterimol/B4: 9.76568	Sterimol/L: 15.7294

Surface and Volume Properties
Accessible surface: 582.331	Positive charged surface: 357.041	Negative charged surface: 225.291	Volume: 320.5
Hydrophobic surface: 430.165	Hydrophilic surface: 152.166

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.