MMsINC Database Search


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MMsINC code: MMs00772403

Type: Neutral
Formula: C₂₂H₂₄O₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)c1ccc(cc1)C1CCCCC1)=O

InChI:

InChI=1/C22H24O4/c1-15-6-5-9-19(21(15)24)22(25)26-14-20(23)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h5-6,9-13,16,24H,2-4,7-8,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6067 kcal/mol

Physical Properties
Molecular Weight: 352.43 g/mol	logS: -6.61236	SlogP: 4.78802	Reactive groups: 0

Topological Properties
Globularity: 0.0211882	Sterimol/B1: 2.44241	Sterimol/B2: 3.55611	Sterimol/B3: 3.72392
Sterimol/B4: 6.25083	Sterimol/L: 21.0503

Surface and Volume Properties
Accessible surface: 639.088	Positive charged surface: 420.208	Negative charged surface: 218.879	Volume: 353.5
Hydrophobic surface: 535.819	Hydrophilic surface: 103.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.