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NCID-ZINC04353336

MMsINC code: MMs02383726

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)=54.8031 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: 0.111652	Sterimol/B1: 2.54549	Sterimol/B2: 2.66303	Sterimol/B3: 3.6737
Sterimol/B4: 6.07199	Sterimol/L: 11.3401

Surface and Volume Properties
Accessible surface: 386.977	Positive charged surface: 243.065	Negative charged surface: 143.912	Volume: 182.125
Hydrophobic surface: 310.05	Hydrophilic surface: 76.927

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