MMsINC Database Search


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MMsINC code: MMs00465730

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

OC(c1c2c(cc3c(c2)cccc3)ccc1)c1ccccc1

InChI:

InChI=1/C21H16O/c22-21(15-7-2-1-3-8-15)19-12-6-11-18-13-16-9-4-5-10-17(16)14-20(18)19/h1-14,21-22H/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -6.67956	SlogP: 5.1702	Reactive groups: 0

Topological Properties
Globularity: 0.111046	Sterimol/B1: 2.19283	Sterimol/B2: 2.79332	Sterimol/B3: 5.29543
Sterimol/B4: 8.25735	Sterimol/L: 13.9715

Surface and Volume Properties
Accessible surface: 501.939	Positive charged surface: 247.736	Negative charged surface: 236.454	Volume: 289.375
Hydrophobic surface: 464.681	Hydrophilic surface: 37.258

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: 1

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Ions/Tautomers related molecules: no related molecules available.