MMsINC Database Search


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MMsINC code: MMs00465948

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1C(N(CC1=O)C(=O)c1c2c(ccc1)cccc2)C(C)C

InChI:

InChI=1/C17H17NO3/c1-11(2)17-18(10-15(19)21-17)16(20)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,17H,10H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1053 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.47139	SlogP: 2.8209	Reactive groups: 0

Topological Properties
Globularity: 0.0986776	Sterimol/B1: 3.32299	Sterimol/B2: 3.48088	Sterimol/B3: 4.88255
Sterimol/B4: 6.23612	Sterimol/L: 14.0407

Surface and Volume Properties
Accessible surface: 499.972	Positive charged surface: 278.383	Negative charged surface: 210.781	Volume: 277.125
Hydrophobic surface: 372.318	Hydrophilic surface: 127.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.