MMsINC Database Search


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MMsINC code: MMs01258942

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O(C(=O)CNC(=O)c1ccc(OC)cc1)C1CCCCC1=O

InChI:

InChI=1/C16H19NO5/c1-21-12-8-6-11(7-9-12)16(20)17-10-15(19)22-14-5-3-2-4-13(14)18/h6-9,14H,2-5,10H2,1H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0207 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.95698	SlogP: 1.4799	Reactive groups: 1

Topological Properties
Globularity: 0.0295486	Sterimol/B1: 1.97336	Sterimol/B2: 3.20575	Sterimol/B3: 4.05484
Sterimol/B4: 6.91139	Sterimol/L: 18.3903

Surface and Volume Properties
Accessible surface: 570.852	Positive charged surface: 383.225	Negative charged surface: 187.626	Volume: 286.5
Hydrophobic surface: 443.529	Hydrophilic surface: 127.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.