MMsINC Database Search


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MMsINC code: MMs02411101

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-2-11(13)9-12(14)8-10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0245 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.14029	SlogP: 2.65007	Reactive groups: 1

Topological Properties
Globularity: 0.0749968	Sterimol/B1: 3.17641	Sterimol/B2: 3.22934	Sterimol/B3: 3.72746
Sterimol/B4: 4.34743	Sterimol/L: 14.406

Surface and Volume Properties
Accessible surface: 427.295	Positive charged surface: 261.442	Negative charged surface: 165.853	Volume: 199.125
Hydrophobic surface: 351.724	Hydrophilic surface: 75.571

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

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Ions/Tautomers related molecules

MMs02411102 NCID-ZINC04876899	MMs02411103 NCID-ZINC04876899	MMs02411105 NCID-ZINC04876899
MMs02411104 NCID-ZINC04876899