MMsINC Database Search


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MMsINC code: MMs02698229

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

O(C(=O)c1ccccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H14O2/c19-18(15-8-2-1-3-9-15)20-13-16-11-6-10-14-7-4-5-12-17(14)16/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5488 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -5.41239	SlogP: 4.4632	Reactive groups: 0

Topological Properties
Globularity: 0.0029178	Sterimol/B1: 2.36338	Sterimol/B2: 2.38572	Sterimol/B3: 4.42576
Sterimol/B4: 4.96649	Sterimol/L: 16.4217

Surface and Volume Properties
Accessible surface: 506.758	Positive charged surface: 254.161	Negative charged surface: 241.776	Volume: 264.875
Hydrophobic surface: 465.636	Hydrophilic surface: 41.122

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.