MMsINC Database Search


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MMsINC code: MMs00414092

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)C1(CCCC1)CNC(=O)C(OCC)=O

InChI:

InChI=1/C18H25NO5/c1-4-24-17(21)16(20)19-12-18(9-5-6-10-18)13-7-8-14(22-2)15(11-13)23-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.835 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.76056	SlogP: 2.1949	Reactive groups: 0

Topological Properties
Globularity: 0.102103	Sterimol/B1: 3.41314	Sterimol/B2: 4.26378	Sterimol/B3: 6.21224
Sterimol/B4: 6.872	Sterimol/L: 16.8097

Surface and Volume Properties
Accessible surface: 612.579	Positive charged surface: 458.395	Negative charged surface: 154.185	Volume: 329.125
Hydrophobic surface: 486.698	Hydrophilic surface: 125.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.