MMsINC Database Search


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MMsINC code: MMs02992210

Type: Neutral
Formula: C₂₇H₂₃O₃+

SMILES:

[o+]1c-2c(CCc3c-2cccc3)c(cc1-c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C27H23O3/c1-28-21-12-7-19(8-13-21)25-17-26(20-9-14-22(29-2)15-10-20)30-27-23-6-4-3-5-18(23)11-16-24(25)27/h3-10,12-15,17H,11,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.577 kcal/mol

Physical Properties
Molecular Weight: 395.478 g/mol	logS: -9.10763	SlogP: 6.67744	Reactive groups: 0

Topological Properties
Globularity: 0.0310778	Sterimol/B1: 2.20464	Sterimol/B2: 2.58927	Sterimol/B3: 3.90337
Sterimol/B4: 12.0245	Sterimol/L: 18.2015

Surface and Volume Properties
Accessible surface: 676.72	Positive charged surface: 429.456	Negative charged surface: 233.286	Volume: 391.5
Hydrophobic surface: 641.173	Hydrophilic surface: 35.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.