MMsINC Database Search


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MMsINC code: MMs02249641

Type: Neutral
Formula: C₁₈H₁₂O₂

SMILES:

O1Cc2c(c3c(cc2-c2ccccc2)cccc3)C1=O

InChI:

InChI=1/C18H12O2/c19-18-17-14-9-5-4-8-13(14)10-15(16(17)11-20-18)12-6-2-1-3-7-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9166 kcal/mol

Physical Properties
Molecular Weight: 260.292 g/mol	logS: -6.19327	SlogP: 4.4436	Reactive groups: 0

Topological Properties
Globularity: 0.0458944	Sterimol/B1: 2.93458	Sterimol/B2: 2.97636	Sterimol/B3: 3.84586
Sterimol/B4: 6.02106	Sterimol/L: 14.2998

Surface and Volume Properties
Accessible surface: 467.46	Positive charged surface: 241.418	Negative charged surface: 210.976	Volume: 254.625
Hydrophobic surface: 389.834	Hydrophilic surface: 77.626

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.