MMsINC Database Search


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MMsINC code: MMs01446212

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

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

InChI:

InChI=1/C17H15NO5/c1-11-14(9-6-10-15(11)18(21)22)17(20)23-12(2)16(19)13-7-4-3-5-8-13/h3-10,12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.809 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -5.14377	SlogP: 3.33142	Reactive groups: 0

Topological Properties
Globularity: 0.0572287	Sterimol/B1: 1.969	Sterimol/B2: 2.85496	Sterimol/B3: 4.45652
Sterimol/B4: 6.75791	Sterimol/L: 17.4123

Surface and Volume Properties
Accessible surface: 545.032	Positive charged surface: 267.422	Negative charged surface: 277.609	Volume: 285.5
Hydrophobic surface: 401.505	Hydrophilic surface: 143.527

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.