MMsINC Database Search


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MMsINC code: MMs02438009

Type: Neutral
Formula: C₁₅H₁₁NO₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C/1\COc2c(ccc(OC)c2)C\1=O

InChI:

InChI=1/C15H11NO6/c1-20-10-2-4-12-13(7-10)21-8-9(15(12)17)6-11-3-5-14(22-11)16(18)19/h2-7H,8H2,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4629 kcal/mol

Physical Properties
Molecular Weight: 301.254 g/mol	logS: -5.07576	SlogP: 2.8551	Reactive groups: 1

Topological Properties
Globularity: 0.0125219	Sterimol/B1: 2.51596	Sterimol/B2: 2.82803	Sterimol/B3: 4.16741
Sterimol/B4: 5.37548	Sterimol/L: 16.7802

Surface and Volume Properties
Accessible surface: 502.205	Positive charged surface: 269.063	Negative charged surface: 233.142	Volume: 257.625
Hydrophobic surface: 338.503	Hydrophilic surface: 163.702

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.