MMsINC Database Search


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MMsINC code: MMs02209206

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)c1ccc(nc1)C(OCCCC)=O)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5059 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.13152	SlogP: 2.9954	Reactive groups: 0

Topological Properties
Globularity: 0.0106245	Sterimol/B1: 2.01128	Sterimol/B2: 2.37552	Sterimol/B3: 2.37603
Sterimol/B4: 7.62649	Sterimol/L: 20.3107

Surface and Volume Properties
Accessible surface: 590.274	Positive charged surface: 429.448	Negative charged surface: 160.826	Volume: 281.875
Hydrophobic surface: 445.643	Hydrophilic surface: 144.631

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.