MMsINC Database Search


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MMsINC code: MMs03921328

Type: Neutral
Formula: C₂₀H₁₈O

SMILES:

O=C(C1C2CC(C=C2)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O/c21-20(15-9-5-2-6-10-15)19-17-12-11-16(13-17)18(19)14-7-3-1-4-8-14/h1-12,16-19H,13H2/t16-,17+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.805 kcal/mol

Physical Properties
Molecular Weight: 274.363 g/mol	logS: -4.29533	SlogP: 4.4752	Reactive groups: 0

Topological Properties
Globularity: 0.199406	Sterimol/B1: 2.32382	Sterimol/B2: 3.77686	Sterimol/B3: 3.8001
Sterimol/B4: 8.01042	Sterimol/L: 13.1546

Surface and Volume Properties
Accessible surface: 512.117	Positive charged surface: 300.865	Negative charged surface: 211.252	Volume: 286.125
Hydrophobic surface: 464.96	Hydrophilic surface: 47.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.