MMsINC Database Search


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MMsINC code: MMs00748251

Type: Neutral
Formula: C₂₂H₂₄O₃

SMILES:

O1c2c(ccc(OC(C)c3ccccc3)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C22H24O3/c1-4-5-9-18-14-21(23)25-22-15(2)20(13-12-19(18)22)24-16(3)17-10-7-6-8-11-17/h6-8,10-14,16H,4-5,9H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2462 kcal/mol

Physical Properties
Molecular Weight: 336.431 g/mol	logS: -6.95302	SlogP: 5.72312	Reactive groups: 0

Topological Properties
Globularity: 0.0524521	Sterimol/B1: 2.31509	Sterimol/B2: 2.74721	Sterimol/B3: 4.4013
Sterimol/B4: 8.91649	Sterimol/L: 17.6733

Surface and Volume Properties
Accessible surface: 623.892	Positive charged surface: 389.199	Negative charged surface: 234.693	Volume: 346.125
Hydrophobic surface: 521.073	Hydrophilic surface: 102.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.