MMsINC Database Search


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MMsINC code: MMs01014060

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1c2c(c3c(oc(C(OCC)=O)c3C)cc2)C(=O)CC12CCCCC2

InChI:

InChI=1/C20H22O5/c1-3-23-19(22)18-12(2)16-14(24-18)7-8-15-17(16)13(21)11-20(25-15)9-5-4-6-10-20/h7-8H,3-6,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8868 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -5.70973	SlogP: 4.58602	Reactive groups: 0

Topological Properties
Globularity: 0.0503634	Sterimol/B1: 3.69267	Sterimol/B2: 3.82706	Sterimol/B3: 3.88483
Sterimol/B4: 5.32862	Sterimol/L: 18.3573

Surface and Volume Properties
Accessible surface: 577.338	Positive charged surface: 401.028	Negative charged surface: 171.492	Volume: 322.625
Hydrophobic surface: 488.881	Hydrophilic surface: 88.457

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.