MMsINC Database Search


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MMsINC code: MMs02990048

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

O(C)c1c2c3c(cccc3)c(cc2ccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.523 kcal/mol

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

Topological Properties
Globularity: 0.032624	Sterimol/B1: 2.91807	Sterimol/B2: 3.0959	Sterimol/B3: 5.06846
Sterimol/B4: 5.85867	Sterimol/L: 15.1586

Surface and Volume Properties
Accessible surface: 523.577	Positive charged surface: 292.866	Negative charged surface: 204.484	Volume: 290.5
Hydrophobic surface: 523.391	Hydrophilic surface: 0.18600000000004

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.