MMsINC Database Search


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

MMsINC code: MMs02361303

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1cc(ccc1OC)C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H18O4/c1-20-15-9-8-13(11-16(15)21-2)14(17(18)19)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4313 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.22044	SlogP: 3.11467	Reactive groups: 0

Topological Properties
Globularity: 0.0749533	Sterimol/B1: 2.15689	Sterimol/B2: 2.5339	Sterimol/B3: 4.66384
Sterimol/B4: 7.28814	Sterimol/L: 16.1025

Surface and Volume Properties
Accessible surface: 532.494	Positive charged surface: 373.281	Negative charged surface: 159.212	Volume: 279.875
Hydrophobic surface: 448.182	Hydrophilic surface: 84.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02361304
NCID-ZINC01747927