MMsINC Database Search


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MMsINC code: MMs02637477

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)C1CC=CCC1C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C17H17NO3/c1-21-17(20)13-8-3-2-7-12(13)16(19)14-10-18-15-9-5-4-6-11(14)15/h2-6,9-10,12-13,18H,7-8H2,1H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.493 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -2.31932	SlogP: 3.106	Reactive groups: 0

Topological Properties
Globularity: 0.101557	Sterimol/B1: 2.17906	Sterimol/B2: 2.84322	Sterimol/B3: 4.00751
Sterimol/B4: 8.91199	Sterimol/L: 14.1113

Surface and Volume Properties
Accessible surface: 516.82	Positive charged surface: 333.759	Negative charged surface: 177.904	Volume: 273
Hydrophobic surface: 403.439	Hydrophilic surface: 113.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.