MMsINC Database Search


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MMsINC code: MMs01682508

Type: Neutral
Formula: C₂₇H₁₉NO₂

SMILES:

o1c2c(nc1\C=C\c1cc(Oc3ccccc3)ccc1)cc(cc2)-c1ccccc1

InChI:

InChI=1/C27H19NO2/c1-3-9-21(10-4-1)22-15-16-26-25(19-22)28-27(30-26)17-14-20-8-7-13-24(18-20)29-23-11-5-2-6-12-23/h1-19H/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.928 kcal/mol

Physical Properties
Molecular Weight: 389.454 g/mol	logS: -8.30308	SlogP: 7.4575	Reactive groups: 0

Topological Properties
Globularity: 0.0188265	Sterimol/B1: 3.58452	Sterimol/B2: 3.62159	Sterimol/B3: 4.78028
Sterimol/B4: 5.98582	Sterimol/L: 22.4062

Surface and Volume Properties
Accessible surface: 696.844	Positive charged surface: 352.298	Negative charged surface: 334.815	Volume: 389
Hydrophobic surface: 650.048	Hydrophilic surface: 46.796

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: 0

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Ions/Tautomers related molecules: no related molecules available.