MMsINC Database Search


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MMsINC code: MMs01881872

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

o1c(ccc1C)C(=O)\C=C\c1oc(cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H13NO5/c1-12-5-9-18(23-12)16(20)8-6-15-7-10-17(24-15)13-3-2-4-14(11-13)19(21)22/h2-11H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4482 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -6.96545	SlogP: 4.65232	Reactive groups: 1

Topological Properties
Globularity: 0.00249357	Sterimol/B1: 2.10406	Sterimol/B2: 2.51199	Sterimol/B3: 3.3261
Sterimol/B4: 8.79323	Sterimol/L: 16.7281

Surface and Volume Properties
Accessible surface: 587.171	Positive charged surface: 268.685	Negative charged surface: 318.485	Volume: 296.5
Hydrophobic surface: 459.423	Hydrophilic surface: 127.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.