MMsINC Database Search


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

NCID-ZINC04353336

MMsINC code: MMs02383725

Type: Tautomer
Formula: C₁₁H₁₂O₂

SMILES:

O=C(\C=C(/O)\c1ccccc1)CC

InChI:

InChI=1/C11H12O2/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0599 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.07882	SlogP: 2.5646	Reactive groups: 1

Topological Properties
Globularity: 0.0120126	Sterimol/B1: 2.37533	Sterimol/B2: 2.37628	Sterimol/B3: 3.88305
Sterimol/B4: 4.13012	Sterimol/L: 13.6508

Surface and Volume Properties
Accessible surface: 387.156	Positive charged surface: 231.052	Negative charged surface: 156.105	Volume: 182.625
Hydrophobic surface: 307.817	Hydrophilic surface: 79.339

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

Parent related molecule:

MMs02383723
NCID-ZINC04353336