MMsINC Database Search


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

MMsINC code: MMs01253364

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)C)C

InChI:

InChI=1/C16H17NO3/c1-11(16(19)20-2)17-15(18)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10H2,1-2H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0976 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -4.20574	SlogP: 2.05997	Reactive groups: 0

Topological Properties
Globularity: 0.0524133	Sterimol/B1: 2.23785	Sterimol/B2: 3.13488	Sterimol/B3: 4.10831
Sterimol/B4: 6.69267	Sterimol/L: 16.0377

Surface and Volume Properties
Accessible surface: 517.69	Positive charged surface: 334.218	Negative charged surface: 175.079	Volume: 270.5
Hydrophobic surface: 428.736	Hydrophilic surface: 88.954

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.