MMsINC Database Search


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MMsINC code: MMs00092980

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

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

InChI:

InChI=1/C18H25NO5/c1-23-14-6-5-13(11-15(14)24-2)18(9-3-4-10-18)12-19-16(20)7-8-17(21)22/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2867 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -2.78486	SlogP: 2.4966	Reactive groups: 0

Topological Properties
Globularity: 0.116139	Sterimol/B1: 2.43839	Sterimol/B2: 3.27813	Sterimol/B3: 4.3883
Sterimol/B4: 10.5882	Sterimol/L: 16.569

Surface and Volume Properties
Accessible surface: 603.873	Positive charged surface: 450.761	Negative charged surface: 153.112	Volume: 327.875
Hydrophobic surface: 454.114	Hydrophilic surface: 149.759

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00092981
ASINEX-ZINC00209976