MMsINC Database Search


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

MMsINC code: MMs01867989

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1C(C(CC1=O)C(=O)Nc1ccccc1OC)c1ccccc1

InChI:

InChI=1/C18H17NO4/c1-22-15-10-6-5-9-14(15)19-18(21)13-11-16(20)23-17(13)12-7-3-2-4-8-12/h2-10,13,17H,11H2,1H3,(H,19,21)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0974 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.60066	SlogP: 3.0336	Reactive groups: 0

Topological Properties
Globularity: 0.0710412	Sterimol/B1: 2.23966	Sterimol/B2: 3.25734	Sterimol/B3: 5.46002
Sterimol/B4: 6.82506	Sterimol/L: 15.1622

Surface and Volume Properties
Accessible surface: 549.523	Positive charged surface: 333.191	Negative charged surface: 216.332	Volume: 294.625
Hydrophobic surface: 449.932	Hydrophilic surface: 99.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.