MMsINC Database Search


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MMsINC code: MMs01511273

Type: Neutral
Formula: C₁₅H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(=O)NCC(C)C

InChI:

InChI=1/C15H23NO4/c1-10(2)9-16-14(17)8-11-6-12(18-3)15(20-5)13(7-11)19-4/h6-7,10H,8-9H2,1-5H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6769 kcal/mol

Physical Properties
Molecular Weight: 281.352 g/mol	logS: -2.47437	SlogP: 2.02707	Reactive groups: 0

Topological Properties
Globularity: 0.0501731	Sterimol/B1: 2.20546	Sterimol/B2: 4.43353	Sterimol/B3: 5.32866
Sterimol/B4: 6.51354	Sterimol/L: 16.9408

Surface and Volume Properties
Accessible surface: 573.816	Positive charged surface: 476.588	Negative charged surface: 97.2283	Volume: 286.125
Hydrophobic surface: 475.741	Hydrophilic surface: 98.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.