MMsINC Database Search


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MMsINC code: MMs01549132

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O(C)c1cc(C(OCC(=O)c2ccc(cc2C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H19NO7/c1-11-5-6-13(12(2)7-11)16(21)10-27-19(22)14-8-17(25-3)18(26-4)9-15(14)20(23)24/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.069 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -5.70469	SlogP: 3.26854	Reactive groups: 0

Topological Properties
Globularity: 0.047192	Sterimol/B1: 3.31652	Sterimol/B2: 4.37503	Sterimol/B3: 4.97209
Sterimol/B4: 6.26794	Sterimol/L: 19.6659

Surface and Volume Properties
Accessible surface: 638.202	Positive charged surface: 403.386	Negative charged surface: 234.816	Volume: 337.625
Hydrophobic surface: 499.995	Hydrophilic surface: 138.207

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.