MMsINC Database Search


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MMsINC code: MMs02488508

Type: Ionized
Formula: C₂₂H₂₆NO₅+

SMILES:

O(C(=O)C)c1c2C3=CC(OC(=O)C)=CCC34C([NH+](CC4)C)Cc2ccc1OC

InChI:

InChI=1/C22H25NO5/c1-13(24)27-16-7-8-22-9-10-23(3)19(22)11-15-5-6-18(26-4)21(28-14(2)25)20(15)17(22)12-16/h5-7,12,19H,8-11H2,1-4H3/p+1/t19-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.888 kcal/mol

Physical Properties
Molecular Weight: 384.452 g/mol	logS: -3.2429	SlogP: 1.68407	Reactive groups: 0

Topological Properties
Globularity: 0.206812	Sterimol/B1: 2.57262	Sterimol/B2: 2.90624	Sterimol/B3: 6.13146
Sterimol/B4: 10.2911	Sterimol/L: 14.8131

Surface and Volume Properties
Accessible surface: 635.596	Positive charged surface: 467.294	Negative charged surface: 168.302	Volume: 372.5
Hydrophobic surface: 516.315	Hydrophilic surface: 119.281

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

search links for this molecule:

Parent related molecule:

MMs02488507
NCID-ZINC05712218