MMsINC Database Search


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MMsINC code: MMs01371002

Type: Neutral
Formula: C₁₅H₁₁NO₆

SMILES:

O1c2cc(ccc2OC1)C(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C15H11NO6/c17-15(11-4-5-13-14(7-11)22-9-21-13)20-8-10-2-1-3-12(6-10)16(18)19/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.187 kcal/mol

Physical Properties
Molecular Weight: 301.254 g/mol	logS: -4.27984	SlogP: 2.9469	Reactive groups: 0

Topological Properties
Globularity: 0.0727195	Sterimol/B1: 2.46314	Sterimol/B2: 3.59432	Sterimol/B3: 4.56365
Sterimol/B4: 5.86269	Sterimol/L: 16.9787

Surface and Volume Properties
Accessible surface: 521.586	Positive charged surface: 272.014	Negative charged surface: 249.573	Volume: 257.375
Hydrophobic surface: 341.76	Hydrophilic surface: 179.826

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.