MMsINC Database Search


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MMsINC code: MMs01973503

Type: Neutral
Formula: C₁₈H₁₅NO₆

SMILES:

O1c2c(ccc(OC)c2C)C(=O)C(Oc2ccc([N+](=O)[O-])cc2)=C1C

InChI:

InChI=1/C18H15NO6/c1-10-15(23-3)9-8-14-16(20)18(11(2)24-17(10)14)25-13-6-4-12(5-7-13)19(21)22/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.978 kcal/mol

Physical Properties
Molecular Weight: 341.319 g/mol	logS: -5.60777	SlogP: 3.79742	Reactive groups: 1

Topological Properties
Globularity: 0.0887298	Sterimol/B1: 3.0688	Sterimol/B2: 3.41037	Sterimol/B3: 4.95215
Sterimol/B4: 5.83794	Sterimol/L: 17.625

Surface and Volume Properties
Accessible surface: 566.386	Positive charged surface: 311.129	Negative charged surface: 255.258	Volume: 301.5
Hydrophobic surface: 446.752	Hydrophilic surface: 119.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.