MMsINC Database Search


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MMsINC code: MMs01490348

Type: Neutral
Formula: C₁₇H₁₅NO₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2ccccc2OC)COC1

InChI:

InChI=1/C17H15NO7/c1-22-15-5-3-2-4-14(15)17(19)24-9-12-7-13(18(20)21)6-11-8-23-10-25-16(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)=95.9659 kcal/mol

Physical Properties
Molecular Weight: 345.307 g/mol	logS: -4.39604	SlogP: 3.3597	Reactive groups: 0

Topological Properties
Globularity: 0.00955918	Sterimol/B1: 2.42508	Sterimol/B2: 2.77029	Sterimol/B3: 2.95053
Sterimol/B4: 8.25794	Sterimol/L: 15.5965

Surface and Volume Properties
Accessible surface: 574.377	Positive charged surface: 354.599	Negative charged surface: 219.778	Volume: 296
Hydrophobic surface: 398.081	Hydrophilic surface: 176.296

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.