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MMsINC code: MMs01062033

Type: Ionized
Formula: C₁₈H₁₁N₂O₅-

SMILES:

O1c2cc(OC)ccc2C=C(c2[nH]c3cc(ccc3n2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H12N2O5/c1-24-11-4-2-9-6-12(18(23)25-15(9)8-11)16-19-13-5-3-10(17(21)22)7-14(13)20-16/h2-8H,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6663 kcal/mol

Physical Properties
Molecular Weight: 335.295 g/mol	logS: -5.08024	SlogP: 1.3946	Reactive groups: 0

Topological Properties
Globularity: 0.0019486	Sterimol/B1: 2.38838	Sterimol/B2: 2.38905	Sterimol/B3: 4.22993
Sterimol/B4: 4.64847	Sterimol/L: 19.9341

Surface and Volume Properties
Accessible surface: 554.924	Positive charged surface: 302.668	Negative charged surface: 252.256	Volume: 292.25
Hydrophobic surface: 370.862	Hydrophilic surface: 184.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01062032
CHEMDIV-ZINC06917832