MMsINC Database Search


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MMsINC code: MMs01178247

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

o1cc(cc1)CN(C(=O)c1ccccc1C(OC)=O)CCCC

InChI:

InChI=1/C18H21NO4/c1-3-4-10-19(12-14-9-11-23-13-14)17(20)15-7-5-6-8-16(15)18(21)22-2/h5-9,11,13H,3-4,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9616 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.2175	SlogP: 3.7751	Reactive groups: 0

Topological Properties
Globularity: 0.355109	Sterimol/B1: 2.51982	Sterimol/B2: 3.07831	Sterimol/B3: 6.95464
Sterimol/B4: 9.21112	Sterimol/L: 13.5804

Surface and Volume Properties
Accessible surface: 571.713	Positive charged surface: 369.596	Negative charged surface: 202.117	Volume: 314.5
Hydrophobic surface: 491.03	Hydrophilic surface: 80.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.