MMsINC Database Search


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MMsINC code: MMs03923807

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

OC1CCc2c3c1cccc3ccc2C

InChI:

InChI=1/C14H14O/c1-9-5-6-10-3-2-4-12-13(15)8-7-11(9)14(10)12/h2-6,13,15H,7-8H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6167 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.89334	SlogP: 3.22329	Reactive groups: 0

Topological Properties
Globularity: 0.0864304	Sterimol/B1: 2.99676	Sterimol/B2: 3.35033	Sterimol/B3: 4.77282
Sterimol/B4: 5.25553	Sterimol/L: 10.8944

Surface and Volume Properties
Accessible surface: 393.629	Positive charged surface: 242.493	Negative charged surface: 141.695	Volume: 205
Hydrophobic surface: 349.981	Hydrophilic surface: 43.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.