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MMsINC code: MMs02216315

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)C

InChI:

InChI=1/C16H12O2/c1-18-16(17)15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7067 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -5.52237	SlogP: 3.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0305037	Sterimol/B1: 2.01356	Sterimol/B2: 2.43859	Sterimol/B3: 3.70394
Sterimol/B4: 9.1072	Sterimol/L: 12.0728

Surface and Volume Properties
Accessible surface: 442.044	Positive charged surface: 242.275	Negative charged surface: 179.296	Volume: 234.75
Hydrophobic surface: 408.774	Hydrophilic surface: 33.27

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.