MMsINC Database Search


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MMsINC code: MMs00626867

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

O(Cc1cc([N+](=O)[O-])ccc1)c1ccc(cc1OC)CO

InChI:

InChI=1/C15H15NO5/c1-20-15-8-11(9-17)5-6-14(15)21-10-12-3-2-4-13(7-12)16(18)19/h2-8,17H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3173 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -3.81479	SlogP: 3.2075	Reactive groups: 0

Topological Properties
Globularity: 0.0904274	Sterimol/B1: 2.45307	Sterimol/B2: 3.98899	Sterimol/B3: 4.98486
Sterimol/B4: 7.42629	Sterimol/L: 16.2551

Surface and Volume Properties
Accessible surface: 540.95	Positive charged surface: 321.396	Negative charged surface: 219.553	Volume: 265.375
Hydrophobic surface: 378.307	Hydrophilic surface: 162.643

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.