MMsINC Database Search


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MMsINC code: MMs00173562

Type: Neutral
Formula: C₁₈H₁₁NO₇

SMILES:

O1c2c(C=C(C(OCC(=O)c3ccccc3)=O)C1=O)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C18H11NO7/c20-15(11-4-2-1-3-5-11)10-25-17(21)14-9-12-8-13(19(23)24)6-7-16(12)26-18(14)22/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.726 kcal/mol

Physical Properties
Molecular Weight: 353.286 g/mol	logS: -6.07824	SlogP: 2.3233	Reactive groups: 0

Topological Properties
Globularity: 0.0027923	Sterimol/B1: 2.31812	Sterimol/B2: 2.45212	Sterimol/B3: 3.83656
Sterimol/B4: 4.71433	Sterimol/L: 20.3401

Surface and Volume Properties
Accessible surface: 578.023	Positive charged surface: 260.429	Negative charged surface: 317.594	Volume: 297.875
Hydrophobic surface: 369.747	Hydrophilic surface: 208.276

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.