MMsINC Database Search


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MMsINC code: MMs00740352

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(CCCOc1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17NO5/c1-20-14-7-9-16(10-8-14)22-12-2-11-21-15-5-3-13(4-6-15)17(18)19/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.253 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -4.32236	SlogP: 3.4513	Reactive groups: 0

Topological Properties
Globularity: 0.00657191	Sterimol/B1: 2.37461	Sterimol/B2: 2.37873	Sterimol/B3: 2.63418
Sterimol/B4: 6.47555	Sterimol/L: 20.104

Surface and Volume Properties
Accessible surface: 581.526	Positive charged surface: 343.231	Negative charged surface: 238.296	Volume: 282.125
Hydrophobic surface: 475.496	Hydrophilic surface: 106.03

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.