MMsINC Database Search


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MMsINC code: MMs00211387

Type: Neutral
Formula: C₂₂H₂₁NO₇

SMILES:

O(C(=O)C1(C(OC)=O)C(C1(C(=O)c1ccccc1)CC)c1cc([N+](=O)[O-])cc
c1)C

InChI:

InChI=1/C22H21NO7/c1-4-21(18(24)14-9-6-5-7-10-14)17(15-11-8-12-16(13-15)23(27)28)22(21,19(25)29-2)20(26)30-3/h5-13,17H,4H2,1-3H3/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.217 kcal/mol

Physical Properties
Molecular Weight: 411.41 g/mol	logS: -5.25364	SlogP: 3.3037	Reactive groups: 0

Topological Properties
Globularity: 0.713894	Sterimol/B1: 2.2083	Sterimol/B2: 4.73157	Sterimol/B3: 8.07213
Sterimol/B4: 8.52417	Sterimol/L: 12.3006

Surface and Volume Properties
Accessible surface: 612.482	Positive charged surface: 379.421	Negative charged surface: 233.061	Volume: 369.5
Hydrophobic surface: 492.26	Hydrophilic surface: 120.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.