MMsINC Database Search


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MMsINC code: MMs02143116

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O1CCN(CC1)C(=O)c1cc2OCCCOc2cc1

InChI:

InChI=1/C14H17NO4/c16-14(15-4-8-17-9-5-15)11-2-3-12-13(10-11)19-7-1-6-18-12/h2-3,10H,1,4-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.109 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.16787	SlogP: 1.3203	Reactive groups: 0

Topological Properties
Globularity: 0.117219	Sterimol/B1: 2.46313	Sterimol/B2: 2.97934	Sterimol/B3: 5.00756
Sterimol/B4: 5.0654	Sterimol/L: 14.0488

Surface and Volume Properties
Accessible surface: 464.629	Positive charged surface: 365.976	Negative charged surface: 98.6522	Volume: 244.75
Hydrophobic surface: 399.921	Hydrophilic surface: 64.708

Pharmacophoric Properties
Hydrogen bond donors: 0	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.