MMsINC Database Search


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MMsINC code: MMs03692369

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

O(C(=O)\C=C\c1c2c(c3c(c1)cccc3)cccc2)C

InChI:

InChI=1/C18H14O2/c1-20-18(19)11-10-14-12-13-6-2-3-7-15(13)17-9-5-4-8-16(14)17/h2-12H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7406 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -6.02819	SlogP: 4.1792	Reactive groups: 0

Topological Properties
Globularity: 0.00376725	Sterimol/B1: 2.37323	Sterimol/B2: 2.37716	Sterimol/B3: 5.11548
Sterimol/B4: 6.71849	Sterimol/L: 15.1102

Surface and Volume Properties
Accessible surface: 501.717	Positive charged surface: 265.876	Negative charged surface: 211.386	Volume: 264.5
Hydrophobic surface: 454.782	Hydrophilic surface: 46.935

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.