MMsINC Database Search


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MMsINC code: MMs02140620

Type: Ionized
Formula: C₁₈H₂₆NO₃-

SMILES:

O=C(Nc1ccc(cc1C)C(C)(C)C)CC(CC(=O)[O-])(C)C

InChI:

InChI=1/C18H27NO3/c1-12-9-13(17(2,3)4)7-8-14(12)19-15(20)10-18(5,6)11-16(21)22/h7-9H,10-11H2,1-6H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1381 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -5.01936	SlogP: 2.78732	Reactive groups: 0

Topological Properties
Globularity: 0.0498763	Sterimol/B1: 2.16702	Sterimol/B2: 3.65742	Sterimol/B3: 3.65822
Sterimol/B4: 6.78601	Sterimol/L: 17.5332

Surface and Volume Properties
Accessible surface: 585.924	Positive charged surface: 370.399	Negative charged surface: 215.525	Volume: 322.625
Hydrophobic surface: 403.968	Hydrophilic surface: 181.956

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:

MMs02140619
MAYBRIDGE-ZINC00146060