MMsINC Database Search


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

MMsINC code: MMs03733698

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O(C)c1cc2cc(ccc2cc1OC)C(NCC(O)=O)C

InChI:

InChI=1/C16H19NO4/c1-10(17-9-16(18)19)11-4-5-12-7-14(20-2)15(21-3)8-13(12)6-11/h4-8,10,17H,9H2,1-3H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8094 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -3.42707	SlogP: 2.6877	Reactive groups: 0

Topological Properties
Globularity: 0.0694996	Sterimol/B1: 2.01443	Sterimol/B2: 4.50364	Sterimol/B3: 5.02882
Sterimol/B4: 5.56569	Sterimol/L: 16.4234

Surface and Volume Properties
Accessible surface: 548.378	Positive charged surface: 384.9	Negative charged surface: 152.34	Volume: 280
Hydrophobic surface: 399.772	Hydrophilic surface: 148.606

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.