MMsINC Database Search


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MMsINC code: MMs01546005

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

o1c2c(cc(OC)cc2)c(C)c1C(OC(C#N)C)=O

InChI:

InChI=1/C14H13NO4/c1-8(7-15)18-14(16)13-9(2)11-6-10(17-3)4-5-12(11)19-13/h4-6,8H,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0153 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -4.28029	SlogP: 2.8187	Reactive groups: 0

Topological Properties
Globularity: 0.0318778	Sterimol/B1: 2.01911	Sterimol/B2: 3.30577	Sterimol/B3: 3.32794
Sterimol/B4: 7.05646	Sterimol/L: 16.1698

Surface and Volume Properties
Accessible surface: 495.144	Positive charged surface: 309.976	Negative charged surface: 179.24	Volume: 244.75
Hydrophobic surface: 349.209	Hydrophilic surface: 145.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.