MMsINC Database Search


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MMsINC code: MMs02139437

Type: Neutral
Formula: C₁₇H₁₅NO₇

SMILES:

O(C)c1c(C(Oc2ccccc2C(=O)C)=O)c(OC)ccc1[N+](=O)[O-]

InChI:

InChI=1/C17H15NO7/c1-10(19)11-6-4-5-7-13(11)25-17(20)15-14(23-2)9-8-12(18(21)22)16(15)24-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.675 kcal/mol

Physical Properties
Molecular Weight: 345.307 g/mol	logS: -4.7022	SlogP: 3.0338	Reactive groups: 0

Topological Properties
Globularity: 0.0409201	Sterimol/B1: 2.34079	Sterimol/B2: 2.93092	Sterimol/B3: 3.54553
Sterimol/B4: 8.52807	Sterimol/L: 14.0147

Surface and Volume Properties
Accessible surface: 545.794	Positive charged surface: 329.515	Negative charged surface: 216.279	Volume: 304.375
Hydrophobic surface: 432.14	Hydrophilic surface: 113.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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.