MMsINC Database Search


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MMsINC code: MMs01631792

Type: Neutral
Formula: C₁₇H₁₃NO₆

SMILES:

O(C(=O)\C=C\c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H13NO6/c1-23-17(20)13-6-8-15(9-7-13)24-16(19)10-5-12-3-2-4-14(11-12)18(21)22/h2-11H,1H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.655 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -5.17672	SlogP: 3.0002	Reactive groups: 0

Topological Properties
Globularity: 0.0246576	Sterimol/B1: 2.5609	Sterimol/B2: 4.19833	Sterimol/B3: 4.19941
Sterimol/B4: 4.57325	Sterimol/L: 20.683

Surface and Volume Properties
Accessible surface: 578.324	Positive charged surface: 294.265	Negative charged surface: 284.059	Volume: 292.125
Hydrophobic surface: 419.634	Hydrophilic surface: 158.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.