MMsINC Database Search


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MMsINC code: MMs03221569

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=C\C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)
C

InChI:

InChI=1/C23H27NO4/c1-22(2,3)18-13-15(14-19(21(18)26)23(4,5)6)7-12-20(25)16-8-10-17(11-9-16)24(27)28/h7-14,26H,1-6H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.254 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -7.80405	SlogP: 5.7915	Reactive groups: 1

Topological Properties
Globularity: 0.0411133	Sterimol/B1: 1.98141	Sterimol/B2: 3.61347	Sterimol/B3: 3.64566
Sterimol/B4: 8.85941	Sterimol/L: 18.5415

Surface and Volume Properties
Accessible surface: 656.826	Positive charged surface: 344.638	Negative charged surface: 312.188	Volume: 380.25
Hydrophobic surface: 428.63	Hydrophilic surface: 228.196

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

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Ions/Tautomers related molecules: no related molecules available.