MMsINC Database Search


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MMsINC code: MMs03207251

Type: Neutral
Formula: C₂₆H₁₉O₂+

SMILES:

[o+]1c2c(c3c(cc2)cccc3)ccc1/C(=C/c1c2c(ccc1O)cccc2)/C

InChI:

InChI=1/C26H18O2/c1-17(16-23-21-9-5-3-6-18(21)10-13-24(23)27)25-15-12-22-20-8-4-2-7-19(20)11-14-26(22)28-25/h2-16H,1H3/p+1/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.996 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -8.91542	SlogP: 7.2864	Reactive groups: 0

Topological Properties
Globularity: 0.35896	Sterimol/B1: 1.97871	Sterimol/B2: 4.58938	Sterimol/B3: 5.50223
Sterimol/B4: 9.06967	Sterimol/L: 13.8972

Surface and Volume Properties
Accessible surface: 590.613	Positive charged surface: 341.14	Negative charged surface: 231.913	Volume: 358.125
Hydrophobic surface: 538.385	Hydrophilic surface: 52.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.