MMsINC Database Search


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MMsINC code: MMs00521057

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC1(c2c(cccc2)C(=O)C1CC=C)c1ccccc1

InChI:

InChI=1/C18H16O2/c1-2-8-16-17(19)14-11-6-7-12-15(14)18(16,20)13-9-4-3-5-10-13/h2-7,9-12,16,20H,1,8H2/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.385 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.13908	SlogP: 3.6226	Reactive groups: 0

Topological Properties
Globularity: 0.220167	Sterimol/B1: 2.47268	Sterimol/B2: 4.05007	Sterimol/B3: 4.41295
Sterimol/B4: 8.10285	Sterimol/L: 12.1308

Surface and Volume Properties
Accessible surface: 478.999	Positive charged surface: 263.471	Negative charged surface: 215.528	Volume: 266.375
Hydrophobic surface: 365.484	Hydrophilic surface: 113.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.