MMsINC Database Search


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MMsINC code: MMs02702835

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C)C(C(=O)c1ccccc1)CC

InChI:

InChI=1/C18H17NO5/c1-3-16(17(20)13-8-5-4-6-9-13)24-18(21)14-10-7-11-15(12(14)2)19(22)23/h4-11,16H,3H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.323 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -5.34554	SlogP: 3.72152	Reactive groups: 0

Topological Properties
Globularity: 0.0889436	Sterimol/B1: 2.24368	Sterimol/B2: 2.46439	Sterimol/B3: 5.4064
Sterimol/B4: 6.48996	Sterimol/L: 17.4198

Surface and Volume Properties
Accessible surface: 560.911	Positive charged surface: 286.514	Negative charged surface: 274.397	Volume: 301.375
Hydrophobic surface: 427.219	Hydrophilic surface: 133.692

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