MMsINC Database Search


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MMsINC code: MMs01192495

Type: Tautomer
Formula: C₁₉H₁₉NO₃

SMILES:

O(CC)c1c2cc(n(c2ccc1)C(C)c1ccccc1)C(O)=O

InChI:

InChI=1/C19H19NO3/c1-3-23-18-11-7-10-16-15(18)12-17(19(21)22)20(16)13(2)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8578 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.16381	SlogP: 4.443	Reactive groups: 0

Topological Properties
Globularity: 0.121648	Sterimol/B1: 3.98355	Sterimol/B2: 4.11763	Sterimol/B3: 4.28235
Sterimol/B4: 6.35112	Sterimol/L: 16.0324

Surface and Volume Properties
Accessible surface: 539.416	Positive charged surface: 332.384	Negative charged surface: 202.845	Volume: 304.75
Hydrophobic surface: 420.958	Hydrophilic surface: 118.458

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:

MMs01192494
COMGENEX-ZINC06713719