MMsINC Database Search


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MMsINC code: MMs01189290

Type: Tautomer
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1cc(ccc1)C(CC(O)=O)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H21NO3/c1-3-21-13-18(16-9-4-5-10-19(16)21)17(12-20(22)23)14-7-6-8-15(11-14)24-2/h4-11,13,17H,3,12H2,1-2H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2873 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -3.50163	SlogP: 4.5428	Reactive groups: 0

Topological Properties
Globularity: 0.267359	Sterimol/B1: 2.36652	Sterimol/B2: 3.79452	Sterimol/B3: 6.45611
Sterimol/B4: 8.0657	Sterimol/L: 14.5972

Surface and Volume Properties
Accessible surface: 577.796	Positive charged surface: 384.165	Negative charged surface: 191.321	Volume: 322.125
Hydrophobic surface: 460.47	Hydrophilic surface: 117.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Parent related molecule:

MMs01189289
COMGENEX-ZINC06705964