MMsINC Database Search


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MMsINC code: MMs03542124

Type: Neutral
Formula: C₁₀H₈O

SMILES:

O=C1CC(=C1)c1ccccc1

InChI:

InChI=1/C10H8O/c11-10-6-9(7-10)8-4-2-1-3-5-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1962 kcal/mol

Physical Properties
Molecular Weight: 144.173 g/mol	logS: -2.23596	SlogP: 2.0428	Reactive groups: 1

Topological Properties
Globularity: 0.0826728	Sterimol/B1: 3.23423	Sterimol/B2: 3.26169	Sterimol/B3: 3.56855
Sterimol/B4: 3.63987	Sterimol/L: 11.7483

Surface and Volume Properties
Accessible surface: 345.46	Positive charged surface: 153.631	Negative charged surface: 152.473	Volume: 150.375
Hydrophobic surface: 266.397	Hydrophilic surface: 79.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.