MMsINC Database Search


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MMsINC code: MMs02749671

Type: Neutral
Formula: C₁₅H₁₂O

SMILES:

o1c2c(cc1-c1ccccc1)cc(cc2)C

InChI:

InChI=1/C15H12O/c1-11-7-8-14-13(9-11)10-15(16-14)12-5-3-2-4-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3072 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -5.69931	SlogP: 4.40822	Reactive groups: 0

Topological Properties
Globularity: 0.00419494	Sterimol/B1: 2.10228	Sterimol/B2: 2.51204	Sterimol/B3: 2.9822
Sterimol/B4: 5.11328	Sterimol/L: 14.9293

Surface and Volume Properties
Accessible surface: 442.241	Positive charged surface: 241.098	Negative charged surface: 195.236	Volume: 216.875
Hydrophobic surface: 435.407	Hydrophilic surface: 6.834

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.