MMsINC Database Search


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MMsINC code: MMs02305269

Type: Neutral
Formula: C₁₃H₁₂O

SMILES:

Oc1cc2c(cc1C(C)=C)cccc2

InChI:

InChI=1/C13H12O/c1-9(2)12-7-10-5-3-4-6-11(10)8-13(12)14/h3-8,14H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6816 kcal/mol

Physical Properties
Molecular Weight: 184.238 g/mol	logS: -4.01445	SlogP: 3.5785	Reactive groups: 0

Topological Properties
Globularity: 0.0816852	Sterimol/B1: 2.28533	Sterimol/B2: 3.87615	Sterimol/B3: 4.51364
Sterimol/B4: 4.72723	Sterimol/L: 12.2963

Surface and Volume Properties
Accessible surface: 397.941	Positive charged surface: 225.764	Negative charged surface: 161.361	Volume: 196.625
Hydrophobic surface: 328.179	Hydrophilic surface: 69.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.