MMsINC Database Search


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

MMsINC code: MMs00755184

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

Oc1ccc(cc1C(=O)\C=C(/O)\c1ccccc1C)C

InChI:

InChI=1/C17H16O3/c1-11-7-8-15(18)14(9-11)17(20)10-16(19)13-6-4-3-5-12(13)2/h3-10,18-19H,1-2H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8675 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.22348	SlogP: 3.79084	Reactive groups: 1

Topological Properties
Globularity: 0.0723672	Sterimol/B1: 2.06987	Sterimol/B2: 3.19093	Sterimol/B3: 4.15855
Sterimol/B4: 7.23132	Sterimol/L: 14.4499

Surface and Volume Properties
Accessible surface: 512.707	Positive charged surface: 299.824	Negative charged surface: 212.883	Volume: 267
Hydrophobic surface: 415.32	Hydrophilic surface: 97.387

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00755187 CHEMBRIDGE-ZINC03876224	MMs00755188 CHEMBRIDGE-ZINC03876224	MMs00755185 CHEMBRIDGE-ZINC03876224
MMs00755186 CHEMBRIDGE-ZINC03876224