MMsINC Database Search


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MMsINC code: MMs02365396

Type: Neutral
Formula: C₂₃H₂₂O₄

SMILES:

O(C(OCc1ccccc1)=O)c1cc(CC=C(C)C)c(O)c2c1cccc2

InChI:

InChI=1/C23H22O4/c1-16(2)12-13-18-14-21(19-10-6-7-11-20(19)22(18)24)27-23(25)26-15-17-8-4-3-5-9-17/h3-12,14,24H,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5603 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -6.91065	SlogP: 6.03607	Reactive groups: 0

Topological Properties
Globularity: 0.0475878	Sterimol/B1: 2.44525	Sterimol/B2: 2.89404	Sterimol/B3: 4.32211
Sterimol/B4: 10.6217	Sterimol/L: 18.3737

Surface and Volume Properties
Accessible surface: 669.336	Positive charged surface: 391.7	Negative charged surface: 268.425	Volume: 362.75
Hydrophobic surface: 573.021	Hydrophilic surface: 96.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.