MMsINC Database Search


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MMsINC code: MMs00019114

Type: Tautomer
Formula: C₁₁H₁₂O₂

SMILES:

O=C(\C=C(/O)\Cc1ccccc1)C

InChI:

InChI=1/C11H12O2/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5511 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.93852	SlogP: 2.25997	Reactive groups: 1

Topological Properties
Globularity: 0.114515	Sterimol/B1: 2.57494	Sterimol/B2: 3.39951	Sterimol/B3: 4.132
Sterimol/B4: 4.9046	Sterimol/L: 12.325

Surface and Volume Properties
Accessible surface: 393.256	Positive charged surface: 229.171	Negative charged surface: 164.084	Volume: 182.375
Hydrophobic surface: 325.001	Hydrophilic surface: 68.255

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:

MMs00019112
ACROSORGANICS-ZINC06662266