MMsINC Database Search


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MMsINC code: MMs03678737

Type: Neutral
Formula: C₂₅H₁₇O₂+

SMILES:

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

InChI:

InChI=1/C25H16O2/c26-24-15-9-17-5-1-3-7-20(17)22(24)13-11-19-12-14-23-21-8-4-2-6-18(21)10-16-25(23)27-19/h1-16H/p+1/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.601 kcal/mol

Physical Properties
Molecular Weight: 349.409 g/mol	logS: -8.89847	SlogP: 6.8963	Reactive groups: 0

Topological Properties
Globularity: 0.0292761	Sterimol/B1: 3.03444	Sterimol/B2: 3.09509	Sterimol/B3: 4.39982
Sterimol/B4: 5.34096	Sterimol/L: 18.6474

Surface and Volume Properties
Accessible surface: 616.571	Positive charged surface: 311.202	Negative charged surface: 277.014	Volume: 346
Hydrophobic surface: 562.892	Hydrophilic surface: 53.679

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.