MMsINC Database Search


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MMsINC code: MMs01736885

Type: Neutral
Formula: C₁₇H₁₃NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)C(=O)C=C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H13NO6/c1-22-15-5-3-10(7-17(15)23-2)16-9-13(19)12-8-11(18(20)21)4-6-14(12)24-16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.525 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -5.43948	SlogP: 3.2282	Reactive groups: 1

Topological Properties
Globularity: 0.00524113	Sterimol/B1: 2.37524	Sterimol/B2: 2.37797	Sterimol/B3: 3.92383
Sterimol/B4: 6.87328	Sterimol/L: 17.7918

Surface and Volume Properties
Accessible surface: 548.155	Positive charged surface: 317.364	Negative charged surface: 230.791	Volume: 284
Hydrophobic surface: 403.574	Hydrophilic surface: 144.581

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.