MMsINC Database Search


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MMsINC code: MMs02274934

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C1Cc2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C16H14O/c17-16-11-14-7-2-1-5-12(14)9-10-13-6-3-4-8-15(13)16/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.333 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.36496	SlogP: 3.21051	Reactive groups: 0

Topological Properties
Globularity: 0.184583	Sterimol/B1: 2.49147	Sterimol/B2: 3.17062	Sterimol/B3: 4.73528
Sterimol/B4: 5.01975	Sterimol/L: 11.9345

Surface and Volume Properties
Accessible surface: 426.812	Positive charged surface: 239.852	Negative charged surface: 186.96	Volume: 225.875
Hydrophobic surface: 394.506	Hydrophilic surface: 32.306

Pharmacophoric Properties
Hydrogen bond donors: 0	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.