MMsINC Database Search


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MMsINC code: MMs00625102

Type: Neutral
Formula: C₁₅H₁₃NO₆

SMILES:

O1C(C)=C(C(OCc2cc([N+](=O)[O-])ccc2)=O)C(=CC1=O)C

InChI:

InChI=1/C15H13NO6/c1-9-6-13(17)22-10(2)14(9)15(18)21-8-11-4-3-5-12(7-11)16(19)20/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.145 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -4.8586	SlogP: 2.6815	Reactive groups: 0

Topological Properties
Globularity: 0.106063	Sterimol/B1: 2.88494	Sterimol/B2: 3.92497	Sterimol/B3: 5.04202
Sterimol/B4: 5.84495	Sterimol/L: 15.1724

Surface and Volume Properties
Accessible surface: 512.516	Positive charged surface: 250.182	Negative charged surface: 262.334	Volume: 266.5
Hydrophobic surface: 338.032	Hydrophilic surface: 174.484

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.