MMsINC Database Search


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MMsINC code: MMs00621603

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1c2c(ccc(OCc3cc(OC)ccc3)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C21H22O4/c1-4-6-16-12-20(22)25-21-14(2)19(10-9-18(16)21)24-13-15-7-5-8-17(11-15)23-3/h5,7-12H,4,6,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8255 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -6.16097	SlogP: 4.95152	Reactive groups: 0

Topological Properties
Globularity: 0.0553427	Sterimol/B1: 2.08142	Sterimol/B2: 3.6486	Sterimol/B3: 4.6337
Sterimol/B4: 8.43055	Sterimol/L: 18.1303

Surface and Volume Properties
Accessible surface: 624.992	Positive charged surface: 411.409	Negative charged surface: 213.584	Volume: 335.75
Hydrophobic surface: 526.245	Hydrophilic surface: 98.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.