MMsINC Database Search


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MMsINC code: MMs01370424

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2ccccc2OC)COC1

InChI:

InChI=1/C16H15NO6/c1-20-14-4-2-3-5-15(14)22-9-12-7-13(17(18)19)6-11-8-21-10-23-16(11)12/h2-7H,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0541 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.06469	SlogP: 3.5817	Reactive groups: 0

Topological Properties
Globularity: 0.0129253	Sterimol/B1: 2.53933	Sterimol/B2: 2.6562	Sterimol/B3: 3.85778
Sterimol/B4: 7.40721	Sterimol/L: 14.4306

Surface and Volume Properties
Accessible surface: 554.054	Positive charged surface: 347.916	Negative charged surface: 206.138	Volume: 278.25
Hydrophobic surface: 405.44	Hydrophilic surface: 148.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.