MMsINC Database Search


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MMsINC code: MMs03085965

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C)c1cc(ccc1OC)/C(=C\c1cc(O)c(O)cc1)/C#N

InChI:

InChI=1/C17H15NO4/c1-21-16-6-4-12(9-17(16)22-2)13(10-18)7-11-3-5-14(19)15(20)8-11/h3-9,19-20H,1-2H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.839 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.39598	SlogP: 3.17918	Reactive groups: 0

Topological Properties
Globularity: 0.0348406	Sterimol/B1: 2.54562	Sterimol/B2: 2.9038	Sterimol/B3: 4.42371
Sterimol/B4: 7.15395	Sterimol/L: 16.9112

Surface and Volume Properties
Accessible surface: 546.729	Positive charged surface: 367.717	Negative charged surface: 179.012	Volume: 281.5
Hydrophobic surface: 381.509	Hydrophilic surface: 165.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.