MMsINC Database Search


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

MMsINC code: MMs02439967

Type: Tautomer
Formula: C₁₀H₁₄O₂

SMILES:

OC=1C2C(CCCC2)C(=O)C=1C

InChI:

InChI=1/C10H14O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h7-8,11H,2-5H2,1H3/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2419 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.36336	SlogP: 2.2075	Reactive groups: 1

Topological Properties
Globularity: 0.178446	Sterimol/B1: 2.55435	Sterimol/B2: 3.60306	Sterimol/B3: 3.94442
Sterimol/B4: 4.57161	Sterimol/L: 10.1528

Surface and Volume Properties
Accessible surface: 353.238	Positive charged surface: 243.393	Negative charged surface: 109.846	Volume: 168
Hydrophobic surface: 279.965	Hydrophilic surface: 73.273

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

Parent related molecule:

MMs02439966
NCID-ZINC05103591