MMsINC Database Search


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MMsINC code: MMs03562607

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

o1c(ccc1\C=C(\C#N)/C(OC)=O)-c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C17H13NO5/c1-21-16(19)12-5-3-4-11(8-12)15-7-6-14(23-15)9-13(10-18)17(20)22-2/h3-9H,1-2H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0213 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -5.18787	SlogP: 2.81318	Reactive groups: 0

Topological Properties
Globularity: 0.0640449	Sterimol/B1: 2.86635	Sterimol/B2: 3.65212	Sterimol/B3: 4.52961
Sterimol/B4: 7.5682	Sterimol/L: 15.8474

Surface and Volume Properties
Accessible surface: 563.411	Positive charged surface: 361.951	Negative charged surface: 201.46	Volume: 288.625
Hydrophobic surface: 422.786	Hydrophilic surface: 140.625

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.