MMsINC Database Search


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MMsINC code: MMs00715837

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C)c1ccc(cc1)C(OCC(=O)c1cc([N+](=O)[O-])c(cc1)C)=O

InChI:

InChI=1/C17H15NO6/c1-11-3-4-13(9-15(11)18(21)22)16(19)10-24-17(20)12-5-7-14(23-2)8-6-12/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.814 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -4.86694	SlogP: 2.95152	Reactive groups: 0

Topological Properties
Globularity: 0.00545971	Sterimol/B1: 2.42527	Sterimol/B2: 2.50767	Sterimol/B3: 3.99176
Sterimol/B4: 5.46903	Sterimol/L: 19.1762

Surface and Volume Properties
Accessible surface: 578.407	Positive charged surface: 313.6	Negative charged surface: 264.808	Volume: 296.375
Hydrophobic surface: 419.55	Hydrophilic surface: 158.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.