MMsINC Database Search


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MMsINC code: MMs00801239

Type: Neutral
Formula: C₁₅H₁₁NO₅

SMILES:

Oc1cc(ccc1O)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11NO5/c17-13(11-4-8-14(18)15(19)9-11)7-3-10-1-5-12(6-2-10)16(20)21/h1-9,18-19H/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2398 kcal/mol

Physical Properties
Molecular Weight: 285.255 g/mol	logS: -4.02984	SlogP: 2.9021	Reactive groups: 1

Topological Properties
Globularity: 0.0021817	Sterimol/B1: 2.11695	Sterimol/B2: 2.29142	Sterimol/B3: 2.78228
Sterimol/B4: 5.70472	Sterimol/L: 17.0014

Surface and Volume Properties
Accessible surface: 506.805	Positive charged surface: 223.005	Negative charged surface: 283.8	Volume: 251
Hydrophobic surface: 291.894	Hydrophilic surface: 214.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.