MMsINC Database Search


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MMsINC code: MMs02343419

Type: Neutral
Formula: C₁₅H₁₂O

SMILES:

O(C)c1cc2c(c3c(cc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5487 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -5.19102	SlogP: 4.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0057127	Sterimol/B1: 2.374	Sterimol/B2: 2.37639	Sterimol/B3: 3.87399
Sterimol/B4: 5.25973	Sterimol/L: 14.1796

Surface and Volume Properties
Accessible surface: 420.236	Positive charged surface: 238.148	Negative charged surface: 159.043	Volume: 214.875
Hydrophobic surface: 410.054	Hydrophilic surface: 10.182

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.