MMsINC Database Search


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MMsINC code: MMs00527125

Type: Neutral
Formula: C₁₆H₁₇NO₇

SMILES:

O=C1CC(C(CC1)(C(OC)=O)C(OC)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H17NO7/c1-23-14(19)16(15(20)24-2)7-6-12(18)9-13(16)10-4-3-5-11(8-10)17(21)22/h3-5,8,13H,6-7,9H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.064 kcal/mol

Physical Properties
Molecular Weight: 335.312 g/mol	logS: -2.97788	SlogP: 1.7638	Reactive groups: 0

Topological Properties
Globularity: 0.328996	Sterimol/B1: 1.98077	Sterimol/B2: 4.45594	Sterimol/B3: 6.83662
Sterimol/B4: 7.22616	Sterimol/L: 12.8806

Surface and Volume Properties
Accessible surface: 523.166	Positive charged surface: 322.893	Negative charged surface: 200.273	Volume: 288.125
Hydrophobic surface: 370.116	Hydrophilic surface: 153.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.