MMsINC Database Search


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MMsINC code: MMs02238066

Type: Ionized
Formula: C₂₃H₂₄NO₅+

SMILES:

O1c2c(cccc2CC(OCC[NH+]2CCOCC2)=O)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C23H23NO5/c25-20-16-21(17-5-2-1-3-6-17)29-23-18(7-4-8-19(20)23)15-22(26)28-14-11-24-9-12-27-13-10-24/h1-8,16H,9-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8436 kcal/mol

Physical Properties
Molecular Weight: 394.447 g/mol	logS: -5.15667	SlogP: 1.30357	Reactive groups: 1

Topological Properties
Globularity: 0.11355	Sterimol/B1: 2.097	Sterimol/B2: 3.51854	Sterimol/B3: 3.95337
Sterimol/B4: 10.0031	Sterimol/L: 14.8425

Surface and Volume Properties
Accessible surface: 609.837	Positive charged surface: 429.955	Negative charged surface: 179.882	Volume: 381.875
Hydrophobic surface: 502.428	Hydrophilic surface: 107.409

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

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:

MMs02238065
NCID-ZINC01580466