MMsINC Database Search


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MMsINC code: MMs01221661

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

O1c2c(cccc2)C(c2c1cccc2)(C)C

InChI:

InChI=1/C15H14O/c1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6776 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.7672	SlogP: 4.1182	Reactive groups: 0

Topological Properties
Globularity: 0.113717	Sterimol/B1: 2.26566	Sterimol/B2: 2.50084	Sterimol/B3: 4.92808
Sterimol/B4: 6.22048	Sterimol/L: 12.0397

Surface and Volume Properties
Accessible surface: 412.681	Positive charged surface: 235.672	Negative charged surface: 177.009	Volume: 217.625
Hydrophobic surface: 378.883	Hydrophilic surface: 33.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.