MMsINC Database Search


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MMsINC code: MMs02901899

Type: Neutral
Formula: C₂₅H₂₈O

SMILES:

OCCCCCCCCCc1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C25H28O/c26-18-7-5-3-1-2-4-6-9-19-12-13-22-15-14-20-10-8-11-21-16-17-23(19)25(22)24(20)21/h8,10-17,26H,1-7,9,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.607 kcal/mol

Physical Properties
Molecular Weight: 344.498 g/mol	logS: -9.5956	SlogP: 6.84947	Reactive groups: 0

Topological Properties
Globularity: 0.0328593	Sterimol/B1: 2.69082	Sterimol/B2: 2.93481	Sterimol/B3: 4.02588
Sterimol/B4: 8.07474	Sterimol/L: 21.6763

Surface and Volume Properties
Accessible surface: 680.9	Positive charged surface: 440.767	Negative charged surface: 207.732	Volume: 373.25
Hydrophobic surface: 625.616	Hydrophilic surface: 55.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.