MMsINC Database Search


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MMsINC code: MMs02351935

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C12C(CCCC1)CCCC2

InChI:

InChI=1/C17H21NO4/c19-16(13-7-9-15(10-8-13)18(20)21)22-17-11-3-1-5-14(17)6-2-4-12-17/h7-10,14H,1-6,11-12H2/t14-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.286 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -5.17191	SlogP: 4.2546	Reactive groups: 0

Topological Properties
Globularity: 0.202787	Sterimol/B1: 2.54206	Sterimol/B2: 4.87374	Sterimol/B3: 4.87395
Sterimol/B4: 5.25859	Sterimol/L: 14.014

Surface and Volume Properties
Accessible surface: 511.346	Positive charged surface: 303.333	Negative charged surface: 208.013	Volume: 284.75
Hydrophobic surface: 415.861	Hydrophilic surface: 95.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.