MMsINC Database Search


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

MMsINC code: MMs02645372

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C(=O)c1cc(OC)ccc1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C17H16O4/c1-3-16(18)12-7-9-14(10-8-12)21-17(19)13-5-4-6-15(11-13)20-2/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3533 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.06336	SlogP: 3.5071	Reactive groups: 0

Topological Properties
Globularity: 0.032193	Sterimol/B1: 2.72774	Sterimol/B2: 3.06765	Sterimol/B3: 3.9025
Sterimol/B4: 4.53782	Sterimol/L: 18.8964

Surface and Volume Properties
Accessible surface: 546.34	Positive charged surface: 343.344	Negative charged surface: 202.996	Volume: 277.625
Hydrophobic surface: 451.386	Hydrophilic surface: 94.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.