MMsINC Database Search


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MMsINC code: MMs01866800

Type: Neutral
Formula: C₁₈H₁₂N₂O₅

SMILES:

O1c2c(cccc2)C(=O)NC1c1oc(cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H12N2O5/c21-17-13-6-1-2-7-15(13)25-18(19-17)16-9-8-14(24-16)11-4-3-5-12(10-11)20(22)23/h1-10,18H,(H,19,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0338 kcal/mol

Physical Properties
Molecular Weight: 336.303 g/mol	logS: -6.31584	SlogP: 3.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0483411	Sterimol/B1: 2.97748	Sterimol/B2: 4.07064	Sterimol/B3: 4.52637
Sterimol/B4: 5.74747	Sterimol/L: 16.8169

Surface and Volume Properties
Accessible surface: 565.043	Positive charged surface: 261.594	Negative charged surface: 303.449	Volume: 291.625
Hydrophobic surface: 405.386	Hydrophilic surface: 159.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.