MMsINC Database Search


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MMsINC code: MMs00448867

Type: Neutral
Formula: C₁₈H₁₂O₂

SMILES:

O1C(c2c(cccc2)C1=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H12O2/c19-18-16-10-4-3-9-15(16)17(20-18)14-11-5-7-12-6-1-2-8-13(12)14/h1-11,17H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3523 kcal/mol

Physical Properties
Molecular Weight: 260.292 g/mol	logS: -5.53479	SlogP: 4.1951	Reactive groups: 0

Topological Properties
Globularity: 0.135858	Sterimol/B1: 2.88732	Sterimol/B2: 3.33141	Sterimol/B3: 3.49832
Sterimol/B4: 6.62127	Sterimol/L: 12.5377

Surface and Volume Properties
Accessible surface: 460.148	Positive charged surface: 223.117	Negative charged surface: 228.477	Volume: 252.25
Hydrophobic surface: 394.857	Hydrophilic surface: 65.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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.