MMsINC Database Search


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MMsINC code: MMs03171350

Type: Neutral
Formula: C₂₅H₃₂O₂

SMILES:

OC(=O)c1c2CCCCCCc3ccc(CCCCCCc(c1)cc2)cc3

InChI:

InChI=1/C25H32O2/c26-25(27)24-19-22-11-7-2-1-5-9-20-13-15-21(16-14-20)10-6-3-4-8-12-23(24)18-17-22/h13-19H,1-12H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.074 kcal/mol

Physical Properties
Molecular Weight: 364.529 g/mol	logS: -8.81314	SlogP: 6.38928	Reactive groups: 0

Topological Properties
Globularity: 0.231874	Sterimol/B1: 3.6316	Sterimol/B2: 4.0213	Sterimol/B3: 5.5784
Sterimol/B4: 8.72174	Sterimol/L: 13.4849

Surface and Volume Properties
Accessible surface: 599.625	Positive charged surface: 424.609	Negative charged surface: 175.016	Volume: 389.125
Hydrophobic surface: 517.606	Hydrophilic surface: 82.019

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: 0

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Ions/Tautomers related molecules

MMs03171351
PUBCHEM-ZINC04788006