MMsINC Database Search


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MMsINC code: MMs01597042

Type: Neutral
Formula: C₂₁H₂₃NO₇

SMILES:

O(CC)c1cc(ccc1OCCC)C(OCC(=O)c1cc([N+](=O)[O-])c(cc1)C)=O

InChI:

InChI=1/C21H23NO7/c1-4-10-28-19-9-8-16(12-20(19)27-5-2)21(24)29-13-18(23)15-7-6-14(3)17(11-15)22(25)26/h6-9,11-12H,4-5,10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.286 kcal/mol

Physical Properties
Molecular Weight: 401.415 g/mol	logS: -5.77351	SlogP: 4.13042	Reactive groups: 0

Topological Properties
Globularity: 0.00704528	Sterimol/B1: 1.969	Sterimol/B2: 2.4559	Sterimol/B3: 2.49038
Sterimol/B4: 10.6325	Sterimol/L: 20.9164

Surface and Volume Properties
Accessible surface: 729.432	Positive charged surface: 434.89	Negative charged surface: 294.543	Volume: 374.125
Hydrophobic surface: 524.433	Hydrophilic surface: 204.999

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.