MMsINC Database Search


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MMsINC code: MMs00020766

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

Oc1ccc(cc1)\C=C\C(=O)C

InChI:

InChI=1/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8097 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.84102	SlogP: 1.9944	Reactive groups: 1

Topological Properties
Globularity: 0.010849	Sterimol/B1: 2.35768	Sterimol/B2: 2.39147	Sterimol/B3: 3.32133
Sterimol/B4: 4.48767	Sterimol/L: 13.0054

Surface and Volume Properties
Accessible surface: 374.113	Positive charged surface: 202.3	Negative charged surface: 171.812	Volume: 165.625
Hydrophobic surface: 282.19	Hydrophilic surface: 91.923

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.