MMsINC Database Search


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MMsINC code: MMs02747127

Type: Neutral
Formula: C₂₀H₁₇NO₇

SMILES:

O1c2c(cc(CC)c(OC(=O)C)c2)C(=O)C(Oc2ccc([N+](=O)[O-])cc2)=C1C

InChI:

InChI=1/C20H17NO7/c1-4-13-9-16-18(10-17(13)27-12(3)22)26-11(2)20(19(16)23)28-15-7-5-14(6-8-15)21(24)25/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.754 kcal/mol

Physical Properties
Molecular Weight: 383.356 g/mol	logS: -6.42613	SlogP: 3.96807	Reactive groups: 1

Topological Properties
Globularity: 0.120017	Sterimol/B1: 2.16063	Sterimol/B2: 3.63634	Sterimol/B3: 6.28417
Sterimol/B4: 7.02054	Sterimol/L: 17.9317

Surface and Volume Properties
Accessible surface: 625.51	Positive charged surface: 316.861	Negative charged surface: 308.649	Volume: 337.875
Hydrophobic surface: 455.327	Hydrophilic surface: 170.183

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.