MMsINC Database Search


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MMsINC code: MMs02329793

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

Oc1c2c(C3CCC2C=C3)c(O)cc1

InChI:

InChI=1/C12H12O2/c13-9-5-6-10(14)12-8-2-1-7(3-4-8)11(9)12/h1-2,5-8,13-14H,3-4H2/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8876 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.3141	SlogP: 2.6286	Reactive groups: 0

Topological Properties
Globularity: 0.265987	Sterimol/B1: 3.47806	Sterimol/B2: 3.86993	Sterimol/B3: 3.92616
Sterimol/B4: 5.22021	Sterimol/L: 9.46582

Surface and Volume Properties
Accessible surface: 371.596	Positive charged surface: 254.568	Negative charged surface: 117.028	Volume: 181.875
Hydrophobic surface: 252.179	Hydrophilic surface: 119.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.