MMsINC Database Search


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MMsINC code: MMs02411453

Type: Tautomer
Formula: C₁₄H₁₆O₂

SMILES:

O=C1/C(/CCCC1Cc1ccccc1)=C/O

InChI:

InChI=1/C14H16O2/c15-10-13-8-4-7-12(14(13)16)9-11-5-2-1-3-6-11/h1-3,5-6,10,12,15H,4,7-9H2/b13-10-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2028 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -2.14618	SlogP: 3.04017	Reactive groups: 1

Topological Properties
Globularity: 0.0897109	Sterimol/B1: 2.65555	Sterimol/B2: 3.80585	Sterimol/B3: 4.79044
Sterimol/B4: 4.92743	Sterimol/L: 12.1329

Surface and Volume Properties
Accessible surface: 430.607	Positive charged surface: 282.652	Negative charged surface: 147.955	Volume: 219.875
Hydrophobic surface: 379.296	Hydrophilic surface: 51.311

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

Parent related molecule:

MMs02411450
NCID-ZINC04877591