MMsINC Database Search


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MMsINC code: MMs02438017

Type: Neutral
Formula: C₁₇H₁₃NO₆

SMILES:

O1c2cc(ccc2OC1)/C(=C\c1ccccc1[N+](=O)[O-])/C(OC)=O

InChI:

InChI=1/C17H13NO6/c1-22-17(19)13(8-12-4-2-3-5-14(12)18(20)21)11-6-7-15-16(9-11)24-10-23-15/h2-9H,10H2,1H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.83 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -4.79525	SlogP: 3.0371	Reactive groups: 0

Topological Properties
Globularity: 0.111394	Sterimol/B1: 2.20774	Sterimol/B2: 3.17888	Sterimol/B3: 4.92057
Sterimol/B4: 8.59506	Sterimol/L: 15.793

Surface and Volume Properties
Accessible surface: 544.157	Positive charged surface: 331.687	Negative charged surface: 212.471	Volume: 286.5
Hydrophobic surface: 401.734	Hydrophilic surface: 142.423

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.