MMsINC Database Search


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MMsINC code: MMs03171653

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCCc2ccc(CCC1)cc2

InChI:

InChI=1/C22H25NO4/c24-22(19-13-15-20(16-14-19)23(25)26)27-21-7-3-1-2-5-17-9-11-18(12-10-17)6-4-8-21/h9-16,21H,1-8H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.888 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -7.0345	SlogP: 5.25954	Reactive groups: 0

Topological Properties
Globularity: 0.0998916	Sterimol/B1: 3.46213	Sterimol/B2: 4.32995	Sterimol/B3: 4.74456
Sterimol/B4: 5.41609	Sterimol/L: 17.4098

Surface and Volume Properties
Accessible surface: 598.551	Positive charged surface: 345.772	Negative charged surface: 252.778	Volume: 352.75
Hydrophobic surface: 497.091	Hydrophilic surface: 101.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.