MMsINC Database Search


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MMsINC code: MMs01331762

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)C(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C18H25NO5/c1-12-6-5-7-13(2)19(12)17(20)11-24-18(21)14-8-9-15(22-3)16(10-14)23-4/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=247.086 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.34252	SlogP: 2.6501	Reactive groups: 0

Topological Properties
Globularity: 0.0443124	Sterimol/B1: 2.28269	Sterimol/B2: 2.83099	Sterimol/B3: 4.29841
Sterimol/B4: 7.4951	Sterimol/L: 16.7477

Surface and Volume Properties
Accessible surface: 600.857	Positive charged surface: 454.379	Negative charged surface: 146.479	Volume: 322.375
Hydrophobic surface: 490.098	Hydrophilic surface: 110.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.