MMsINC Database Search


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MMsINC code: MMs02379755

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C1N(c2c(cc(C)c(c2)C)C(C)(C)C1C(=O)[O-])C

InChI:

InChI=1/C15H19NO3/c1-8-6-10-11(7-9(8)2)16(5)13(17)12(14(18)19)15(10,3)4/h6-7,12H,1-5H3,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.171 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.6559	SlogP: 0.92354	Reactive groups: 0

Topological Properties
Globularity: 0.172013	Sterimol/B1: 2.69796	Sterimol/B2: 3.84256	Sterimol/B3: 4.32353
Sterimol/B4: 7.26968	Sterimol/L: 11.5958

Surface and Volume Properties
Accessible surface: 465.175	Positive charged surface: 281.133	Negative charged surface: 184.042	Volume: 257
Hydrophobic surface: 334.889	Hydrophilic surface: 130.286

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02379754
NCID-ZINC02045785