MMsINC Database Search


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MMsINC code: MMs00630897

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O(C(=O)C)c1cc2c(n(CC(C)C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C18H23NO4/c1-6-22-18(21)17-12(4)19(10-11(2)3)16-8-7-14(9-15(16)17)23-13(5)20/h7-9,11H,6,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.905 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -3.67539	SlogP: 3.97412	Reactive groups: 0

Topological Properties
Globularity: 0.110776	Sterimol/B1: 2.36497	Sterimol/B2: 2.5463	Sterimol/B3: 5.02257
Sterimol/B4: 10.5178	Sterimol/L: 14.7354

Surface and Volume Properties
Accessible surface: 606.497	Positive charged surface: 379.567	Negative charged surface: 221.518	Volume: 319.75
Hydrophobic surface: 464.729	Hydrophilic surface: 141.768

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.