MMsINC Database Search


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MMsINC code: MMs00626756

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(Cc1cc([N+](=O)[O-])ccc1)c1ccc(cc1OCC)CO

InChI:

InChI=1/C16H17NO5/c1-2-21-16-9-12(10-18)6-7-15(16)22-11-13-4-3-5-14(8-13)17(19)20/h3-9,18H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0608 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -4.142	SlogP: 3.5976	Reactive groups: 0

Topological Properties
Globularity: 0.0920288	Sterimol/B1: 2.23773	Sterimol/B2: 4.0389	Sterimol/B3: 4.9308
Sterimol/B4: 8.85497	Sterimol/L: 16.1417

Surface and Volume Properties
Accessible surface: 569.955	Positive charged surface: 333.362	Negative charged surface: 236.594	Volume: 281
Hydrophobic surface: 388.701	Hydrophilic surface: 181.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.