MMsINC Database Search


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MMsINC code: MMs03616594

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1CC(Cc2ccc(cc2)C)(CO)C(=O)c2c1c([N+](=O)[O-])cc(c2)C

InChI:

InChI=1/C19H19NO5/c1-12-3-5-14(6-4-12)9-19(10-21)11-25-17-15(18(19)22)7-13(2)8-16(17)20(23)24/h3-8,21H,9-11H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.594 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.88495	SlogP: 3.00811	Reactive groups: 0

Topological Properties
Globularity: 0.125046	Sterimol/B1: 3.01295	Sterimol/B2: 3.53894	Sterimol/B3: 4.63049
Sterimol/B4: 7.28075	Sterimol/L: 14.9199

Surface and Volume Properties
Accessible surface: 561.024	Positive charged surface: 321.939	Negative charged surface: 239.086	Volume: 313.75
Hydrophobic surface: 419.424	Hydrophilic surface: 141.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.