MMsINC Database Search


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MMsINC code: MMs00483087

Type: Ionized
Formula: C₂₂H₂₆NO₅-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(N(C(OC(C)(C)C)=O)C)C(=O)[O-]

InChI:

InChI=1/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6757 kcal/mol

Physical Properties
Molecular Weight: 384.452 g/mol	logS: -4.61951	SlogP: 3.05987	Reactive groups: 0

Topological Properties
Globularity: 0.0803888	Sterimol/B1: 2.26846	Sterimol/B2: 2.99576	Sterimol/B3: 5.20001
Sterimol/B4: 8.71858	Sterimol/L: 17.0256

Surface and Volume Properties
Accessible surface: 670.807	Positive charged surface: 414.483	Negative charged surface: 256.325	Volume: 387.25
Hydrophobic surface: 528.74	Hydrophilic surface: 142.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00483086
BACHEM-ZINC02391123