MMsINC Database Search


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MMsINC code: MMs03540885

Type: Neutral
Formula: C₂₁H₁₄O

SMILES:

OCc1c2c3c4c5c(cc3)cccc5ccc4cc2ccc1

InChI:

InChI=1/C21H14O/c22-12-17-6-2-5-15-11-16-8-7-13-3-1-4-14-9-10-18(19(15)17)21(16)20(13)14/h1-11,22H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.309 kcal/mol

Physical Properties
Molecular Weight: 282.342 g/mol	logS: -8.11892	SlogP: 5.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0238092	Sterimol/B1: 2.66854	Sterimol/B2: 2.92251	Sterimol/B3: 3.56504
Sterimol/B4: 6.53112	Sterimol/L: 13.6888

Surface and Volume Properties
Accessible surface: 484.34	Positive charged surface: 252.586	Negative charged surface: 193.908	Volume: 279.5
Hydrophobic surface: 430.619	Hydrophilic surface: 53.721

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: 0

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Ions/Tautomers related molecules: no related molecules available.