MMsINC Database Search


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MMsINC code: MMs01536072

Type: Tautomer
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)C1CCCN(C1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H17NO3/c19-16(18-10-4-7-13(11-18)17(20)21)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8605 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.6076	SlogP: 2.7766	Reactive groups: 0

Topological Properties
Globularity: 0.101053	Sterimol/B1: 2.903	Sterimol/B2: 3.09761	Sterimol/B3: 4.45842
Sterimol/B4: 6.87623	Sterimol/L: 14.266

Surface and Volume Properties
Accessible surface: 502.056	Positive charged surface: 302.789	Negative charged surface: 189.197	Volume: 271.25
Hydrophobic surface: 385.449	Hydrophilic surface: 116.607

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

search links for this molecule:

Parent related molecule:

MMs01536071
ENAMINE-ZINC04218991