MMsINC Database Search


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MMsINC code: MMs02281026

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

O(C)c1ccc2c(cccc2)c1-c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H16O/c1-22-20-14-13-16-8-3-5-11-18(16)21(20)19-12-6-9-15-7-2-4-10-17(15)19/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5478 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -7.6174	SlogP: 5.6686	Reactive groups: 0

Topological Properties
Globularity: 0.286726	Sterimol/B1: 2.22655	Sterimol/B2: 4.99578	Sterimol/B3: 5.068
Sterimol/B4: 9.57226	Sterimol/L: 12.8708

Surface and Volume Properties
Accessible surface: 525.278	Positive charged surface: 312.39	Negative charged surface: 198.424	Volume: 291.75
Hydrophobic surface: 523.407	Hydrophilic surface: 1.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.