MMsINC Database Search


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MMsINC code: MMs02284305

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O1c2c(ccc(O)c2)C(CC(OCC)=O)C(c2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C19H17NO7/c1-2-26-17(22)10-15-14-8-7-13(21)9-16(14)27-19(23)18(15)11-3-5-12(6-4-11)20(24)25/h3-9,15,18,21H,2,10H2,1H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.478 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -4.95072	SlogP: 3.04	Reactive groups: 1

Topological Properties
Globularity: 0.100493	Sterimol/B1: 3.53524	Sterimol/B2: 4.9347	Sterimol/B3: 6.57758
Sterimol/B4: 6.6987	Sterimol/L: 15.8979

Surface and Volume Properties
Accessible surface: 602.02	Positive charged surface: 318.996	Negative charged surface: 283.024	Volume: 320.125
Hydrophobic surface: 364.426	Hydrophilic surface: 237.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.