MMsINC Database Search


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MMsINC code: MMs03522270

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

O1C2c3c(-c4c(C12)cccc4)c(c1c(cccc1)c3CO)C

InChI:

InChI=1/C20H16O2/c1-11-12-6-2-3-7-13(12)16(10-21)18-17(11)14-8-4-5-9-15(14)19-20(18)22-19/h2-9,19-21H,10H2,1H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.487 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -6.32152	SlogP: 4.89092	Reactive groups: 1

Topological Properties
Globularity: 0.0537072	Sterimol/B1: 2.23938	Sterimol/B2: 2.55407	Sterimol/B3: 3.87775
Sterimol/B4: 7.89079	Sterimol/L: 14.2619

Surface and Volume Properties
Accessible surface: 492.045	Positive charged surface: 281.24	Negative charged surface: 192.561	Volume: 284
Hydrophobic surface: 414.565	Hydrophilic surface: 77.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.