MMsINC Database Search


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MMsINC code: MMs02256582

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C)c1cc(\C=C(\C(O)=O)/c2ccccc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H15NO6/c1-23-15-9-12(14(18(21)22)10-16(15)24-2)8-13(17(19)20)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,20)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.41 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -4.52858	SlogP: 3.2372	Reactive groups: 0

Topological Properties
Globularity: 0.170017	Sterimol/B1: 2.41089	Sterimol/B2: 2.56014	Sterimol/B3: 6.12842
Sterimol/B4: 8.44961	Sterimol/L: 13.7586

Surface and Volume Properties
Accessible surface: 518.864	Positive charged surface: 323.193	Negative charged surface: 195.671	Volume: 289
Hydrophobic surface: 341.406	Hydrophilic surface: 177.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02256583
NCID-ZINC01604062