MMsINC Database Search


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MMsINC code: MMs03215970

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(CC(O)CNC(=O)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H17NO3/c1-11(17)16-9-13(18)10-19-15-8-4-6-12-5-2-3-7-14(12)15/h2-8,13,18H,9-10H2,1H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1125 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.29053	SlogP: 1.7156	Reactive groups: 0

Topological Properties
Globularity: 0.0194552	Sterimol/B1: 2.37441	Sterimol/B2: 3.68446	Sterimol/B3: 4.29475
Sterimol/B4: 5.68968	Sterimol/L: 16.9447

Surface and Volume Properties
Accessible surface: 517.507	Positive charged surface: 313.897	Negative charged surface: 192.775	Volume: 255.25
Hydrophobic surface: 420.333	Hydrophilic surface: 97.174

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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Ions/Tautomers related molecules: no related molecules available.