MMsINC Database Search


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

MMsINC code: MMs00116719

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

o1cccc1Cn1c2c(cc(OC)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C18H19NO4/c1-4-22-18(20)17-12(2)19(11-14-6-5-9-23-14)16-8-7-13(21-3)10-15(16)17/h5-10H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.229 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.16097	SlogP: 4.04272	Reactive groups: 0

Topological Properties
Globularity: 0.182633	Sterimol/B1: 2.70574	Sterimol/B2: 5.24551	Sterimol/B3: 6.95278
Sterimol/B4: 6.98103	Sterimol/L: 13.0299

Surface and Volume Properties
Accessible surface: 578.334	Positive charged surface: 356.567	Negative charged surface: 216.014	Volume: 308.75
Hydrophobic surface: 492.513	Hydrophilic surface: 85.821

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

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.