MMsINC Database Search


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MMsINC code: MMs00617422

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1c2c(c3n(C)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C18H19NO3/c1-5-22-18(20)16-11(2)19(3)17-13-9-7-6-8-12(13)15(21-4)10-14(16)17/h6-10H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7033 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.51938	SlogP: 4.18442	Reactive groups: 0

Topological Properties
Globularity: 0.0532199	Sterimol/B1: 2.07273	Sterimol/B2: 4.88678	Sterimol/B3: 5.82761
Sterimol/B4: 6.47241	Sterimol/L: 15.3784

Surface and Volume Properties
Accessible surface: 556.281	Positive charged surface: 368.9	Negative charged surface: 171.02	Volume: 293.25
Hydrophobic surface: 490.844	Hydrophilic surface: 65.437

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.