MMsINC Database Search


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MMsINC code: MMs03547208

Type: Neutral
Formula: C₂₁H₁₄O

SMILES:

OCc1c2c3c4c(c5c(cc4ccc3cc1)cccc5)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4686 kcal/mol

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

Topological Properties
Globularity: 0.00386609	Sterimol/B1: 2.37228	Sterimol/B2: 2.3778	Sterimol/B3: 3.61921
Sterimol/B4: 6.29304	Sterimol/L: 15.1049

Surface and Volume Properties
Accessible surface: 493.253	Positive charged surface: 242.909	Negative charged surface: 206.059	Volume: 280
Hydrophobic surface: 438.676	Hydrophilic surface: 54.577

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.