MMsINC Database Search


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MMsINC code: MMs02193049

Type: Ionized
Formula: C₂₂H₂₆NO₃-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C22H27NO3/c1-21(2,3)16-10-15(11-17(13-16)22(4,5)6)19(24)23-18-9-7-8-14(12-18)20(25)26/h7-13H,1-6H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2672 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -7.62388	SlogP: 3.8974	Reactive groups: 0

Topological Properties
Globularity: 0.0815724	Sterimol/B1: 2.24527	Sterimol/B2: 3.62859	Sterimol/B3: 4.15421
Sterimol/B4: 9.97267	Sterimol/L: 16.379

Surface and Volume Properties
Accessible surface: 643.073	Positive charged surface: 377.503	Negative charged surface: 265.57	Volume: 369.5
Hydrophobic surface: 426.425	Hydrophilic surface: 216.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02193048
NANOSIN-ZINC00754680