MMsINC Database Search


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MMsINC code: MMs02318832

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

OC(=O)Cc1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C16H12O2/c17-16(18)10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9865 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -5.17151	SlogP: 3.62007	Reactive groups: 0

Topological Properties
Globularity: 0.0600667	Sterimol/B1: 2.74336	Sterimol/B2: 3.26964	Sterimol/B3: 3.41132
Sterimol/B4: 7.45572	Sterimol/L: 12.0513

Surface and Volume Properties
Accessible surface: 440.461	Positive charged surface: 223.526	Negative charged surface: 199.252	Volume: 230.75
Hydrophobic surface: 353.886	Hydrophilic surface: 86.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02318833
NCID-ZINC01685683