MMsINC Database Search


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MMsINC code: MMs01198852

Type: Tautomer
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1cc(ccc1)C(CC(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17NO3/c1-22-13-6-4-5-12(9-13)15(10-18(20)21)16-11-19-17-8-3-2-7-14(16)17/h2-9,11,15,19H,10H2,1H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8064 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.28041	SlogP: 3.7831	Reactive groups: 0

Topological Properties
Globularity: 0.213554	Sterimol/B1: 2.19851	Sterimol/B2: 3.49658	Sterimol/B3: 5.10635
Sterimol/B4: 8.46974	Sterimol/L: 14.4293

Surface and Volume Properties
Accessible surface: 538.441	Positive charged surface: 338.438	Negative charged surface: 195.716	Volume: 285.125
Hydrophobic surface: 400.237	Hydrophilic surface: 138.204

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01198851
COMGENEX-ZINC06740001