MMsINC Database Search


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MMsINC code: MMs01549162

Type: Neutral
Formula: C₂₁H₂₃NO₇

SMILES:

O(C)c1cc(C(OCC(=O)c2ccc(cc2)CCCC)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C21H23NO7/c1-4-5-6-14-7-9-15(10-8-14)18(23)13-29-21(24)16-11-19(27-2)20(28-3)12-17(16)22(25)26/h7-12H,4-6,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.988 kcal/mol

Physical Properties
Molecular Weight: 401.415 g/mol	logS: -6.77643	SlogP: 3.99427	Reactive groups: 0

Topological Properties
Globularity: 0.0270539	Sterimol/B1: 2.48868	Sterimol/B2: 5.01144	Sterimol/B3: 5.20582
Sterimol/B4: 6.53712	Sterimol/L: 23.0678

Surface and Volume Properties
Accessible surface: 707.819	Positive charged surface: 461.119	Negative charged surface: 246.7	Volume: 373.875
Hydrophobic surface: 533.104	Hydrophilic surface: 174.715

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.