MMsINC Database Search


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MMsINC code: MMs00042536

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

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

InChI:

InChI=1/C18H14O2/c1-12(2)18(19)20-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-11H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3142 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -5.99998	SlogP: 4.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0802445	Sterimol/B1: 2.17345	Sterimol/B2: 4.9283	Sterimol/B3: 6.02418
Sterimol/B4: 6.03454	Sterimol/L: 12.3328

Surface and Volume Properties
Accessible surface: 493.202	Positive charged surface: 242.486	Negative charged surface: 231.339	Volume: 266.125
Hydrophobic surface: 432.464	Hydrophilic surface: 60.738

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.