MMsINC Database Search


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MMsINC code: MMs00624244

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1c2c(OCC1CNC(=O)Cc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H19NO4/c1-21-14-8-6-13(7-9-14)10-18(20)19-11-15-12-22-16-4-2-3-5-17(16)23-15/h2-9,15H,10-12H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3868 kcal/mol

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

Topological Properties
Globularity: 0.040731	Sterimol/B1: 2.41077	Sterimol/B2: 4.0036	Sterimol/B3: 4.9503
Sterimol/B4: 5.10995	Sterimol/L: 19.9245

Surface and Volume Properties
Accessible surface: 591.589	Positive charged surface: 414.788	Negative charged surface: 176.802	Volume: 303.75
Hydrophobic surface: 524.645	Hydrophilic surface: 66.944

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.