MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01997597

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H15NO3/c1-11-6-8-13(9-7-11)18-16(19)15-10-12-4-2-3-5-14(12)17(20)21-15/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6644 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.42083	SlogP: 2.71519	Reactive groups: 0

Topological Properties
Globularity: 0.0164813	Sterimol/B1: 2.56229	Sterimol/B2: 3.40191	Sterimol/B3: 3.90614
Sterimol/B4: 4.9937	Sterimol/L: 17.2242

Surface and Volume Properties
Accessible surface: 528.113	Positive charged surface: 294.427	Negative charged surface: 233.686	Volume: 270.625
Hydrophobic surface: 429.474	Hydrophilic surface: 98.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.