MMsINC Database Search


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MMsINC code: MMs01451189

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

o1c(ccc1C(Oc1ccc(cc1C)C(C)(C)C)=O)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H21NO5/c1-14-13-16(22(2,3)4)7-10-18(14)28-21(24)20-12-11-19(27-20)15-5-8-17(9-6-15)23(25)26/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.449 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -8.61597	SlogP: 5.67992	Reactive groups: 0

Topological Properties
Globularity: 0.0476229	Sterimol/B1: 2.32968	Sterimol/B2: 4.84178	Sterimol/B3: 5.2843
Sterimol/B4: 6.07495	Sterimol/L: 20.6758

Surface and Volume Properties
Accessible surface: 661.968	Positive charged surface: 343.712	Negative charged surface: 318.256	Volume: 362.75
Hydrophobic surface: 492.467	Hydrophilic surface: 169.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.