MMsINC Database Search


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MMsINC code: MMs00849732

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1c2c(OCC1CNC(=O)Cc1ccccc1OC)cccc2

InChI:

InChI=1/C18H19NO4/c1-21-15-7-3-2-6-13(15)10-18(20)19-11-14-12-22-16-8-4-5-9-17(16)23-14/h2-9,14H,10-12H2,1H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1721 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.6868	SlogP: 2.19387	Reactive groups: 0

Topological Properties
Globularity: 0.0518233	Sterimol/B1: 2.29793	Sterimol/B2: 2.74842	Sterimol/B3: 4.57424
Sterimol/B4: 7.10102	Sterimol/L: 18.0843

Surface and Volume Properties
Accessible surface: 591.55	Positive charged surface: 413.331	Negative charged surface: 178.219	Volume: 303.75
Hydrophobic surface: 533.572	Hydrophilic surface: 57.978

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.