MMsINC Database Search


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MMsINC code: MMs02319274

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

Oc1cc(ccc1C=O)CC=C

InChI:

InChI=1/C10H10O2/c1-2-3-8-4-5-9(7-11)10(12)6-8/h2,4-7,12H,1,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9381 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.50065	SlogP: 1.93317	Reactive groups: 1

Topological Properties
Globularity: 0.0768196	Sterimol/B1: 2.3993	Sterimol/B2: 3.50113	Sterimol/B3: 3.59636
Sterimol/B4: 4.37186	Sterimol/L: 11.8208

Surface and Volume Properties
Accessible surface: 366.615	Positive charged surface: 224.457	Negative charged surface: 142.159	Volume: 166.125
Hydrophobic surface: 211.719	Hydrophilic surface: 154.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.