MMsINC Database Search


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MMsINC code: MMs01739115

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1c2c(OCC1(OC(C)C)c1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C17H17NO5/c1-12(2)22-17(13-7-9-14(10-8-13)18(19)20)11-21-15-5-3-4-6-16(15)23-17/h3-10,12H,11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.388 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -5.04563	SlogP: 3.9555	Reactive groups: 0

Topological Properties
Globularity: 0.154048	Sterimol/B1: 2.13903	Sterimol/B2: 3.9257	Sterimol/B3: 4.11986
Sterimol/B4: 7.2849	Sterimol/L: 15.6349

Surface and Volume Properties
Accessible surface: 521.897	Positive charged surface: 283.532	Negative charged surface: 238.365	Volume: 291
Hydrophobic surface: 388.833	Hydrophilic surface: 133.064

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.