MMsINC Database Search


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MMsINC code: MMs02236878

Type: Neutral
Formula: C₂₅H₂₂O

SMILES:

OC(C1CCC1)(c1c2c(cc3c1cccc3)cccc2)c1ccccc1

InChI:

InChI=1/C25H22O/c26-25(21-13-8-14-21,20-11-2-1-3-12-20)24-22-15-6-4-9-18(22)17-19-10-5-7-16-23(19)24/h1-7,9-12,15-17,21,26H,8,13-14H2/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.065 kcal/mol

Physical Properties
Molecular Weight: 338.45 g/mol	logS: -7.82349	SlogP: 6.3405	Reactive groups: 0

Topological Properties
Globularity: 0.343296	Sterimol/B1: 3.21119	Sterimol/B2: 5.61192	Sterimol/B3: 6.36286
Sterimol/B4: 6.48982	Sterimol/L: 13.6089

Surface and Volume Properties
Accessible surface: 552.053	Positive charged surface: 232.004	Negative charged surface: 180.77	Volume: 343.5
Hydrophobic surface: 537.262	Hydrophilic surface: 14.791

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

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: no related molecules available.