MMsINC Database Search


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MMsINC code: MMs02248762

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

O=C1c2c(cccc2)C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H16O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14,19-20H/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.111 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -5.22005	SlogP: 4.7986	Reactive groups: 0

Topological Properties
Globularity: 0.245644	Sterimol/B1: 2.12592	Sterimol/B2: 3.40134	Sterimol/B3: 4.63776
Sterimol/B4: 7.66762	Sterimol/L: 12.7962

Surface and Volume Properties
Accessible surface: 487.956	Positive charged surface: 293.823	Negative charged surface: 194.133	Volume: 288.125
Hydrophobic surface: 449.714	Hydrophilic surface: 38.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.