MMsINC Database Search


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MMsINC code: MMs03285126

Type: Neutral
Formula: C₂₇H₁₉O+

SMILES:

[o+]1c-2c(CCc3c-2cccc3)c(c2c1c1c(cc2)cccc1)-c1ccccc1

InChI:

InChI=1/C27H19O/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27/h1-14,16H,15,17H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.228 kcal/mol

Physical Properties
Molecular Weight: 359.448 g/mol	logS: -10.3363	SlogP: 7.29964	Reactive groups: 0

Topological Properties
Globularity: 0.0611004	Sterimol/B1: 2.33088	Sterimol/B2: 3.42132	Sterimol/B3: 3.47465
Sterimol/B4: 12.1624	Sterimol/L: 13.769

Surface and Volume Properties
Accessible surface: 603.321	Positive charged surface: 326.003	Negative charged surface: 255.753	Volume: 361.125
Hydrophobic surface: 587.765	Hydrophilic surface: 15.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.