MMsINC Database Search


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MMsINC code: MMs03547495

Type: Neutral
Formula: C₂₂H₁₄O₂

SMILES:

Oc1c2c(c3c(cc4c5c(ccc4c3)cccc5)cc2)ccc1O

InChI:

InChI=1/C22H14O2/c23-21-10-9-17-18(22(21)24)8-7-15-11-19-14(12-20(15)17)6-5-13-3-1-2-4-16(13)19/h1-12,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.641 kcal/mol

Physical Properties
Molecular Weight: 310.352 g/mol	logS: -8.1725	SlogP: 5.7106	Reactive groups: 0

Topological Properties
Globularity: 0.00249529	Sterimol/B1: 2.1408	Sterimol/B2: 2.18334	Sterimol/B3: 4.22608
Sterimol/B4: 5.32031	Sterimol/L: 16.9186

Surface and Volume Properties
Accessible surface: 532.763	Positive charged surface: 252.744	Negative charged surface: 235.734	Volume: 302
Hydrophobic surface: 441.163	Hydrophilic surface: 91.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.