MMsINC Database Search


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MMsINC code: MMs01078889

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

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

InChI:

InChI=1/C18H14O2/c1-20-18(19)11-10-17-15-8-4-2-6-13(15)12-14-7-3-5-9-16(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)=86.2658 kcal/mol

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

Topological Properties
Globularity: 0.0247398	Sterimol/B1: 2.15694	Sterimol/B2: 3.2232	Sterimol/B3: 5.14738
Sterimol/B4: 7.21049	Sterimol/L: 14.1684

Surface and Volume Properties
Accessible surface: 501.939	Positive charged surface: 285.641	Negative charged surface: 193.743	Volume: 263
Hydrophobic surface: 456.788	Hydrophilic surface: 45.151

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.