MMsINC Database Search


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MMsINC code: MMs02486823

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)=104.736 kcal/mol

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

Topological Properties
Globularity: 0.11243	Sterimol/B1: 2.43975	Sterimol/B2: 4.65045	Sterimol/B3: 5.77324
Sterimol/B4: 6.06179	Sterimol/L: 12.9779

Surface and Volume Properties
Accessible surface: 491.046	Positive charged surface: 282.181	Negative charged surface: 187.949	Volume: 262
Hydrophobic surface: 463.926	Hydrophilic surface: 27.12

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.