MMsINC Database Search


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MMsINC code: MMs01612523

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2ccc(cc2OC)C)COC1

InChI:

InChI=1/C17H17NO6/c1-11-3-4-15(16(5-11)21-2)23-9-13-7-14(18(19)20)6-12-8-22-10-24-17(12)13/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6613 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -4.53861	SlogP: 3.89012	Reactive groups: 0

Topological Properties
Globularity: 0.0128434	Sterimol/B1: 2.51111	Sterimol/B2: 2.75351	Sterimol/B3: 3.66311
Sterimol/B4: 7.64017	Sterimol/L: 15.6602

Surface and Volume Properties
Accessible surface: 574.606	Positive charged surface: 367.569	Negative charged surface: 207.037	Volume: 295.25
Hydrophobic surface: 428.784	Hydrophilic surface: 145.822

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.