MMsINC Database Search


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MMsINC code: MMs02348303

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)c1nc(ccc1)C(OCCCC)=O)CCCC

InChI:

InChI=1/C15H21NO4/c1-3-5-10-19-14(17)12-8-7-9-13(16-12)15(18)20-11-6-4-2/h7-9H,3-6,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3649 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.28444	SlogP: 2.9954	Reactive groups: 0

Topological Properties
Globularity: 0.0232152	Sterimol/B1: 1.99878	Sterimol/B2: 2.37504	Sterimol/B3: 2.37578
Sterimol/B4: 11.2126	Sterimol/L: 14.0249

Surface and Volume Properties
Accessible surface: 593.938	Positive charged surface: 410.125	Negative charged surface: 183.813	Volume: 284.125
Hydrophobic surface: 442.978	Hydrophilic surface: 150.96

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.