MMsINC Database Search


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MMsINC code: MMs03547932

Type: Neutral
Formula: C₂₂H₂₄O₂

SMILES:

OC(=O)CCCCCCCc1cc2c(cc1)cc1c(c2)cccc1

InChI:

InChI=1/C22H24O2/c23-22(24)11-5-3-1-2-4-8-17-12-13-20-15-18-9-6-7-10-19(18)16-21(20)14-17/h6-7,9-10,12-16H,1-5,8,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8726 kcal/mol

Physical Properties
Molecular Weight: 320.432 g/mol	logS: -7.62953	SlogP: 5.96067	Reactive groups: 0

Topological Properties
Globularity: 0.0353256	Sterimol/B1: 2.94595	Sterimol/B2: 3.41903	Sterimol/B3: 4.59273
Sterimol/B4: 5.67433	Sterimol/L: 21.9863

Surface and Volume Properties
Accessible surface: 644.444	Positive charged surface: 394.992	Negative charged surface: 227.31	Volume: 337.5
Hydrophobic surface: 546.033	Hydrophilic surface: 98.411

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03547933
PUBCHEM-ZINC06118942