MMsINC Database Search


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MMsINC code: MMs03547174

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

OC1Cc2c3c1cccc3c1c(c2)cccc1

InChI:

InChI=1/C16H12O/c17-15-9-11-8-10-4-1-2-5-12(10)13-6-3-7-14(15)16(11)13/h1-8,15,17H,9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6606 kcal/mol

Physical Properties
Molecular Weight: 220.271 g/mol	logS: -5.09553	SlogP: 3.67797	Reactive groups: 0

Topological Properties
Globularity: 0.0224017	Sterimol/B1: 2.62225	Sterimol/B2: 2.70018	Sterimol/B3: 3.58068
Sterimol/B4: 6.14791	Sterimol/L: 12.3493

Surface and Volume Properties
Accessible surface: 423.338	Positive charged surface: 227.702	Negative charged surface: 173.745	Volume: 219.25
Hydrophobic surface: 375.032	Hydrophilic surface: 48.306

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.