MMsINC Database Search


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MMsINC code: MMs01369631

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

o1cccc1CNC(=O)COC(=O)COc1cc(cc(c1)C)C

InChI:

InChI=1/C17H19NO5/c1-12-6-13(2)8-15(7-12)22-11-17(20)23-10-16(19)18-9-14-4-3-5-21-14/h3-8H,9-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7965 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -4.48331	SlogP: 2.40124	Reactive groups: 1

Topological Properties
Globularity: 0.0137544	Sterimol/B1: 2.03428	Sterimol/B2: 2.99472	Sterimol/B3: 3.48635
Sterimol/B4: 7.15923	Sterimol/L: 20.8224

Surface and Volume Properties
Accessible surface: 629.164	Positive charged surface: 377.394	Negative charged surface: 251.77	Volume: 302.25
Hydrophobic surface: 503.969	Hydrophilic surface: 125.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.