MMsINC Database Search


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

MMsINC code: MMs02337199

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C)c1ccc(cc1)C1(CC1C(O)=O)c1ccccc1

InChI:

InChI=1/C17H16O3/c1-20-14-9-7-13(8-10-14)17(11-15(17)16(18)19)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5115 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.09024	SlogP: 3.0858	Reactive groups: 0

Topological Properties
Globularity: 0.136185	Sterimol/B1: 3.55421	Sterimol/B2: 3.8911	Sterimol/B3: 4.07283
Sterimol/B4: 5.05694	Sterimol/L: 14.101

Surface and Volume Properties
Accessible surface: 493.196	Positive charged surface: 308.715	Negative charged surface: 184.481	Volume: 263.875
Hydrophobic surface: 384.732	Hydrophilic surface: 108.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02337200
NCID-ZINC01709902