MMsINC Database Search


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MMsINC code: MMs03545839

Type: Neutral
Formula: C₂₂H₁₂O

SMILES:

Oc1c2c3c4c(c1)-c1c(-c4cc4c3c(cc2)ccc4)cccc1

InChI:

InChI=1/C22H12O/c23-19-11-18-15-7-2-1-6-14(15)17-10-13-5-3-4-12-8-9-16(19)22(20(12)13)21(17)18/h1-11,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.744 kcal/mol

Physical Properties
Molecular Weight: 292.337 g/mol	logS: -9.31533	SlogP: 5.937	Reactive groups: 0

Topological Properties
Globularity: 0.00186749	Sterimol/B1: 2.114	Sterimol/B2: 2.21076	Sterimol/B3: 3.8831
Sterimol/B4: 7.45737	Sterimol/L: 14.2541

Surface and Volume Properties
Accessible surface: 493.535	Positive charged surface: 229.488	Negative charged surface: 209.678	Volume: 280.75
Hydrophobic surface: 448.549	Hydrophilic surface: 44.986

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.