MMsINC Database Search


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MMsINC code: MMs02848506

Type: Neutral
Formula: C₁₃H₁₄O

SMILES:

Oc1c2c(ccc1C)c(ccc2C)C

InChI:

InChI=1/C13H14O/c1-8-4-5-9(2)12-11(8)7-6-10(3)13(12)14/h4-7,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8715 kcal/mol

Physical Properties
Molecular Weight: 186.254 g/mol	logS: -4.00912	SlogP: 3.47066	Reactive groups: 0

Topological Properties
Globularity: 0.0339632	Sterimol/B1: 2.38404	Sterimol/B2: 2.61159	Sterimol/B3: 2.77707
Sterimol/B4: 7.04999	Sterimol/L: 10.9308

Surface and Volume Properties
Accessible surface: 389.418	Positive charged surface: 231.496	Negative charged surface: 147.388	Volume: 197.375
Hydrophobic surface: 364.348	Hydrophilic surface: 25.07

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.