MMsINC Database Search


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MMsINC code: MMs01567347

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

o1cccc1\C=C/1\CCC\C(=C/c2ccccc2)\C\1=O

InChI:

InChI=1/C18H16O2/c19-18-15(12-14-6-2-1-3-7-14)8-4-9-16(18)13-17-10-5-11-20-17/h1-3,5-7,10-13H,4,8-9H2/b15-12+,16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9528 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.66798	SlogP: 4.4996	Reactive groups: 1

Topological Properties
Globularity: 0.0359207	Sterimol/B1: 2.86467	Sterimol/B2: 3.18309	Sterimol/B3: 3.53424
Sterimol/B4: 4.85322	Sterimol/L: 16.9296

Surface and Volume Properties
Accessible surface: 511.276	Positive charged surface: 283.199	Negative charged surface: 228.077	Volume: 266.375
Hydrophobic surface: 476.078	Hydrophilic surface: 35.198

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.