MMsINC Database Search


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MMsINC code: MMs02638093

Type: Ionized
Formula: C₂₂H₂₄NO₃+

SMILES:

O1CC[NH+](CC1)C(c1c2c(ccc1O)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C22H23NO3/c1-25-18-9-6-17(7-10-18)22(23-12-14-26-15-13-23)21-19-5-3-2-4-16(19)8-11-20(21)24/h2-11,22,24H,12-15H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1072 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -4.85763	SlogP: 2.654	Reactive groups: 0

Topological Properties
Globularity: 0.297371	Sterimol/B1: 3.91067	Sterimol/B2: 4.21238	Sterimol/B3: 5.38428
Sterimol/B4: 8.72254	Sterimol/L: 13.6287

Surface and Volume Properties
Accessible surface: 595.286	Positive charged surface: 431.303	Negative charged surface: 156.974	Volume: 351.625
Hydrophobic surface: 537.763	Hydrophilic surface: 57.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs02638092
PUBCHEM-ZINC00192905