MMsINC Database Search


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MMsINC code: MMs02741767

Type: Neutral
Formula: C₈H₈O₂

SMILES:

Oc1c(cccc1O)C=C

InChI:

InChI=1/C8H8O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,9-10H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3905 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.44422	SlogP: 1.7408	Reactive groups: 0

Topological Properties
Globularity: 0.0176767	Sterimol/B1: 2.097	Sterimol/B2: 2.28377	Sterimol/B3: 4.10377
Sterimol/B4: 4.35289	Sterimol/L: 10.1802

Surface and Volume Properties
Accessible surface: 318.506	Positive charged surface: 177.708	Negative charged surface: 140.798	Volume: 136.125
Hydrophobic surface: 189.057	Hydrophilic surface: 129.449

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: no related molecules available.