MMsINC Database Search


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MMsINC code: MMs00020931

Type: Neutral
Formula: C₉H₈O₂

SMILES:

O(C(=O)c1ccccc1)C=C

InChI:

InChI=1/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9564 kcal/mol

Physical Properties
Molecular Weight: 148.161 g/mol	logS: -1.93806	SlogP: 1.9869	Reactive groups: 1

Topological Properties
Globularity: 8.2605e-07	Sterimol/B1: 2.09822	Sterimol/B2: 2.10202	Sterimol/B3: 3.42258
Sterimol/B4: 4.35774	Sterimol/L: 12.348

Surface and Volume Properties
Accessible surface: 350.775	Positive charged surface: 172.867	Negative charged surface: 177.908	Volume: 150.75
Hydrophobic surface: 270.026	Hydrophilic surface: 80.749

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.