MMsINC Database Search


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MMsINC code: MMs00692062

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

O=C1C2C(CC=CC2)Cc2c1cccc2

InChI:

InChI=1/C14H14O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-5,7,11,13H,6,8-9H2/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5916 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -2.75187	SlogP: 3.00777	Reactive groups: 0

Topological Properties
Globularity: 0.159917	Sterimol/B1: 2.97717	Sterimol/B2: 3.37387	Sterimol/B3: 3.85373
Sterimol/B4: 5.59402	Sterimol/L: 11.8391

Surface and Volume Properties
Accessible surface: 395.55	Positive charged surface: 241.215	Negative charged surface: 154.335	Volume: 201.75
Hydrophobic surface: 330.676	Hydrophilic surface: 64.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.