MMsINC Database Search


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MMsINC code: MMs01216911

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC(=O)c1c(C)c(n(C)c1C)C(OC)=O)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO4/c1-11-7-6-8-14(9-11)23-10-15(20)16-12(2)17(18(21)22-5)19(4)13(16)3/h6-9H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0385 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.35417	SlogP: 3.35786	Reactive groups: 0

Topological Properties
Globularity: 0.0626545	Sterimol/B1: 3.6129	Sterimol/B2: 4.22048	Sterimol/B3: 5.15449
Sterimol/B4: 5.15486	Sterimol/L: 18.7082

Surface and Volume Properties
Accessible surface: 597.139	Positive charged surface: 397.936	Negative charged surface: 199.203	Volume: 313.625
Hydrophobic surface: 518.839	Hydrophilic surface: 78.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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.