MMsINC Database Search


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MMsINC code: MMs00499160

Type: Ionized
Formula: C₂₁H₂₄NO₃-

SMILES:

O=C(NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1cc(ccc1)C

InChI:

InChI=1/C21H25NO3/c1-14-6-5-7-16(12-14)20(25)22-18(13-19(23)24)15-8-10-17(11-9-15)21(2,3)4/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9472 kcal/mol

Physical Properties
Molecular Weight: 338.427 g/mol	logS: -5.93062	SlogP: 2.99912	Reactive groups: 0

Topological Properties
Globularity: 0.0992263	Sterimol/B1: 2.46542	Sterimol/B2: 3.03078	Sterimol/B3: 5.03368
Sterimol/B4: 10.0121	Sterimol/L: 16.7343

Surface and Volume Properties
Accessible surface: 626.284	Positive charged surface: 374.009	Negative charged surface: 252.275	Volume: 346.875
Hydrophobic surface: 470.293	Hydrophilic surface: 155.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00499159
CHEMBLOCK-ZINC00109674