MMsINC Database Search


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MMsINC code: MMs00504778

Type: Ionized
Formula: C₂₂H₂₂NO₃-

SMILES:

O(C)c1ccc(cc1)-c1n(CCc2ccccc2)c(cc1)CCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6154 kcal/mol

Physical Properties
Molecular Weight: 348.422 g/mol	logS: -4.3232	SlogP: 3.35524	Reactive groups: 0

Topological Properties
Globularity: 0.11069	Sterimol/B1: 2.43024	Sterimol/B2: 4.96904	Sterimol/B3: 4.97799
Sterimol/B4: 8.29581	Sterimol/L: 16.9743

Surface and Volume Properties
Accessible surface: 627.898	Positive charged surface: 379.205	Negative charged surface: 248.693	Volume: 356
Hydrophobic surface: 523.732	Hydrophilic surface: 104.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs00504777
CHEMBLOCK-ZINC00469872