MMsINC Database Search


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MMsINC code: MMs02340162

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

OC(=O)c1ccccc1CCc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C22H18O2/c23-22(24)21-8-4-1-5-16(21)11-9-15-10-12-20-18(13-15)14-17-6-2-3-7-19(17)20/h1-8,10,12-13H,9,11,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0634 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -6.74284	SlogP: 4.74111	Reactive groups: 0

Topological Properties
Globularity: 0.0155101	Sterimol/B1: 2.4585	Sterimol/B2: 3.12847	Sterimol/B3: 4.19999
Sterimol/B4: 5.42776	Sterimol/L: 18.3023

Surface and Volume Properties
Accessible surface: 569.326	Positive charged surface: 324.718	Negative charged surface: 233.333	Volume: 316.25
Hydrophobic surface: 500.497	Hydrophilic surface: 68.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02340163
NCID-ZINC01713730