MMsINC Database Search


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MMsINC code: MMs01557351

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H17NO5/c1-11-4-7-15(8-13(11)3)18(21)24-10-17(20)14-6-5-12(2)16(9-14)19(22)23/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.234 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -5.7644	SlogP: 3.55976	Reactive groups: 0

Topological Properties
Globularity: 0.00634291	Sterimol/B1: 2.44267	Sterimol/B2: 2.51433	Sterimol/B3: 3.45862
Sterimol/B4: 5.29819	Sterimol/L: 18.5442

Surface and Volume Properties
Accessible surface: 586.313	Positive charged surface: 299.601	Negative charged surface: 286.712	Volume: 304.375
Hydrophobic surface: 438.139	Hydrophilic surface: 148.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.